2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid

C16H17NO3S2 — CID 18793946

IUPAC2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid
SMILESO=C(NC(C(=O)O)c1ccsc1)C(CS)Cc1ccccc1
InChIInChI=1S/C16H17NO3S2/c18-15(13(9-21)8-11-4-2-1-3-5-11)17-14(16(19)20)12-6-7-22-10-12/h1-7,10,13-14,21H,8-9H2,(H,17,18)(H,19,20)
InChIKeyVOYXAVSQQUGNFH-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.78
Rot. Bonds7

About 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid

2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid (PubChem CID 18793946) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid
PubChem CID18793946
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Name2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid
SMILESO=C(NC(C(=O)O)c1ccsc1)C(CS)Cc1ccccc1
InChIInChI=1S/C16H17NO3S2/c18-15(13(9-21)8-11-4-2-1-3-5-11)17-14(16(19)20)12-6-7-22-10-12/h1-7,10,13-14,21H,8-9H2,(H,17,18)(H,19,20)
InChIKeyVOYXAVSQQUGNFH-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid
CID 90645551
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
2-hydroxy-4-phenyl-3-thiophen-3-ylbutanoic acid
CID 139966459
2-(methoxycarbonylamino)-2-thiophen-3-ylacetic acid
CID 59610805
3-phenyl-2-sulfanyl-N-thiophen-3-ylpropanamide
CID 107031808
benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 56608471
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 169433659
2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid
CID 139878647
(2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid
CID 139831356
(2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide
CID 56625140
2-cyano-3-phenyl-N-(1-thiophen-3-ylethyl)propanamide
CID 62843528
(2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid
CID 139677512

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid?
The IUPAC name of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid (CID 18793946) is 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid.
What is the SMILES notation for 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid?
The canonical SMILES for 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid is O=C(NC(C(=O)O)c1ccsc1)C(CS)Cc1ccccc1.
What is the InChIKey of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid?
The InChIKey is VOYXAVSQQUGNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S2/c18-15(13(9-21)8-11-4-2-1-3-5-11)17-14(16(19)20)12-6-7-22-10-12/h1-7,10,13-14,21H,8-9H2,(H,17,18)(H,19,20).
What are the key properties of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid?
2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid has a molecular weight of 335.45 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 18793946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).