Boc-Dap (Z) -OH

CAT: 0926-FB111280Size: 100 gDry Ice: NoHazardous: No

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CAT#:0926-FB111280Size:100 g

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CAS Number

65710-57-8

MDL Number

MFCD08275856

Smiles

CC (C) (C) OC (=O) N[C@@H] (CNC (=O) OCC1=CC=CC=C1) C (=O) O

Molecular Formula

C16H22N2O6

Molecular Weight

338.36 g/mol

Controlled

Chemical Information

Boc-dap(Z)-OH

CAS Number	65710-57-8
PubChem CID	2755950
IUPAC Name	(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid
Molecular Formula	C16H22N2O6
Molecular Weight	338.36
XLogP	1.8
Topological Polar Surface Area	114
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Heavy Atom Count	24
Formal Charge	0
Complexity	440

SMILES

CC(C)(C)OC(=O)N[C@@H](CNC(=O)OCC1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C16H22N2O6/c1-16(2,3)24-15(22)18-12(13(19)20)9-17-14(21)23-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1

InChIKey

QKMSMVGTLTVHLK-LBPRGKRZSA-N

Chemical Structure

2D Structure

CAS: 65710-57-8

CID: 2755950

Formula: C16H22N2O6

MW: 338.36

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	338.36
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	338.14778643
Monoisotopic Mass	338.14778643
Topological Polar Surface Area	114 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	440
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes