ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate

C16H20N2O3 — CID 12986288

IUPACethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate
SMILESCCCC(=O)N[C@@H](CC(=O)OCC)c1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O3/c1-3-5-15(19)18-14(10-16(20)21-4-2)13-8-6-12(11-17)7-9-13/h6-9,14H,3-5,10H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyHFCZOXPWQVSLNB-AWEZNQCLSA-N
MW288.35 g/mol
LogP2.47
Rot. Bonds7

About ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate

ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate (PubChem CID 12986288) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate
PubChem CID12986288
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate
SMILESCCCC(=O)N[C@@H](CC(=O)OCC)c1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O3/c1-3-5-15(19)18-14(10-16(20)21-4-2)13-8-6-12(11-17)7-9-13/h6-9,14H,3-5,10H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyHFCZOXPWQVSLNB-AWEZNQCLSA-N
XLogP2.47
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
CID 119316759
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
CID 5010923
propyl 3-amino-3-(4-cyanophenyl)propanoate
CID 23109929
ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate
CID 103240179
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140880
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
N-(3-amino-3-oxo-1-phenylpropyl)butanamide
CID 44600497
(4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132798
ethyl 3-[2-(3-cyanophenoxy)propanoylamino]-3-(4-fluorophenyl)propanoate
CID 48670345
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide
CID 43698287
N-[1-(4-cyanophenyl)ethyl]octanamide
CID 134035112

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate (CID 12986288) is ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate is CCCC(=O)N[C@@H](CC(=O)OCC)c1ccc(C#N)cc1.
What is the InChIKey of ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate?
The InChIKey is HFCZOXPWQVSLNB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-5-15(19)18-14(10-16(20)21-4-2)13-8-6-12(11-17)7-9-13/h6-9,14H,3-5,10H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate?
ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate has a molecular weight of 288.35 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate is sourced from PubChem (CID 12986288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).