(2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide

C16H17N3OS — CID 46883427

IUPAC(2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide
SMILESN#C[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cccs1
InChIInChI=1S/C16H17N3OS/c17-11-13(9-12-5-2-1-3-6-12)19-16(20)15(18)10-14-7-4-8-21-14/h1-8,13,15H,9-10,18H2,(H,19,20)/t13-,15-/m0/s1
InChIKeyRIPMAEFOLLJUOL-ZFWWWQNUSA-N
MW299.40 g/mol
LogP1.87
Rot. Bonds6

About (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide

(2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide (PubChem CID 46883427) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide
PubChem CID46883427
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name(2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide
SMILESN#C[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cccs1
InChIInChI=1S/C16H17N3OS/c17-11-13(9-12-5-2-1-3-6-12)19-16(20)15(18)10-14-7-4-8-21-14/h1-8,13,15H,9-10,18H2,(H,19,20)/t13-,15-/m0/s1
InChIKeyRIPMAEFOLLJUOL-ZFWWWQNUSA-N
XLogP1.87
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Batimastat
CID 5362422
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(thiophen-3-yl)phenyl]ethyl]amino}pentanamide
CID 10150891
Batimastat (BB-94)
CID 2299
(S)-2-amino-N-((S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl)-3-(thiophen-2-yl)propanamide
CID 46883464
(S)-2-amino-N-((S)-1-cyano-2-(naphthalen-2-yl)ethyl)-3-(thiophen-2-yl)propanamide
CID 46883429
N-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-yl)acetamide
CID 808451
N-(3-phenylpropyl)-2-thiophen-2-ylacetamide
CID 2299844
N-(4-phenylbutan-2-yl)-2-(thiophen-2-yl)acetamide
CID 2914787
N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2-phenylacetamide
CID 7809163
N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]thiophene-2-carboxamide
CID 18107541
cis-(S)-2-amino-N-((1S,2S)-1-cyano-2-phenylcyclopropyl)-3-(thiophen-2-yl)propanamide
CID 46883470
(2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 10269517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide (CID 46883427) is (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide is N#C[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cccs1.
What is the InChIKey of (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide?
The InChIKey is RIPMAEFOLLJUOL-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H17N3OS/c17-11-13(9-12-5-2-1-3-6-12)19-16(20)15(18)10-14-7-4-8-21-14/h1-8,13,15H,9-10,18H2,(H,19,20)/t13-,15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide?
(2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide has a molecular weight of 299.40 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S)-1-cyano-2-phenylethyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 46883427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).