(2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid

C20H24N2O4S — CID 120615307

IUPAC(2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C20H24N2O4S/c1-2-3-10-15(20(25)26)21-18(23)16(13-14-8-5-4-6-9-14)22-19(24)17-11-7-12-27-17/h4-9,11-12,15-16H,2-3,10,13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16?/m0/s1
InChIKeyQBLZWCUQNYIDKG-VYRBHSGPSA-N
MW388.49 g/mol
LogP2.85
Rot. Bonds10

About (2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid

(2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid (PubChem CID 120615307) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid
PubChem CID120615307
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C20H24N2O4S/c1-2-3-10-15(20(25)26)21-18(23)16(13-14-8-5-4-6-9-14)22-19(24)17-11-7-12-27-17/h4-9,11-12,15-16H,2-3,10,13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16?/m0/s1
InChIKeyQBLZWCUQNYIDKG-VYRBHSGPSA-N
XLogP2.85
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594
N-[1-(1-hydroxybutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 110878206
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248
N-[1-[2-(ethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 119507944
N-[1-[1-(4-ethylphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 112762250
2-[3-(thiophene-2-carbonylamino)propanoylamino]hexanoic acid
CID 43469860
N-[1-[(2-amino-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 119629092
(2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid
CID 120614324
6-amino-2-[[2-[[2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 21120613
(2R)-5-methoxy-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 107820841
N-[(2S)-1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 32933462
(2S)-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]hexanoic acid
CID 107144518

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid (CID 120615307) is (2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)c1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid?
The InChIKey is QBLZWCUQNYIDKG-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-2-3-10-15(20(25)26)21-18(23)16(13-14-8-5-4-6-9-14)22-19(24)17-11-7-12-27-17/h4-9,11-12,15-16H,2-3,10,13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16?/m0/s1.
What are the key properties of (2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid?
(2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid has a molecular weight of 388.49 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 120615307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).