SantacruzaMate A

CAT: 0127-BUP05802-01Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05802-01Size:2 mg

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CAS Number

1477949-42-0

Synonyms

CAY-10683

Purity

=95%

Smiles

CCOC(=O)NCCCC(=O)NCCc1ccccc1

Chemical Information

Santacruzamate A

Santacruzamate A is an organonitrogen compound and an organooxygen compound. It is functionally related to a gamma-amino acid.

CAS Number	1477949-42-0
PubChem CID	72946782
IUPAC Name	ethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
Molecular Formula	C15H22N2O3
Molecular Weight	278.35
XLogP	1.9
Topological Polar Surface Area	67.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Heavy Atom Count	20
Formal Charge	0
Complexity	289

SMILES

CCOC(=O)NCCCC(=O)NCCC1=CC=CC=C1

InChI

InChI=1S/C15H22N2O3/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19)

InChIKey

HTOYBIILVCHURC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1477949-42-0

CID: 72946782

Formula: C15H22N2O3

MW: 278.35

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	278.35
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Exact Mass	278.16304257
Monoisotopic Mass	278.16304257
Topological Polar Surface Area	67.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	289
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes