(2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid

C19H22N2O4S — CID 119361616

IUPAC(2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(CNC(=O)c2cccs2)cc1)C(=O)O
InChIInChI=1S/C19H22N2O4S/c1-12(2)10-15(19(24)25)21-17(22)14-7-5-13(6-8-14)11-20-18(23)16-4-3-9-26-16/h3-9,12,15H,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t15-/m0/s1
InChIKeyQREQKSMFKSYZTH-HNNXBMFYSA-N
MW374.46 g/mol
LogP2.91
Rot. Bonds8

About (2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid (PubChem CID 119361616) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid
PubChem CID119361616
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(CNC(=O)c2cccs2)cc1)C(=O)O
InChIInChI=1S/C19H22N2O4S/c1-12(2)10-15(19(24)25)21-17(22)14-7-5-13(6-8-14)11-20-18(23)16-4-3-9-26-16/h3-9,12,15H,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t15-/m0/s1
InChIKeyQREQKSMFKSYZTH-HNNXBMFYSA-N
XLogP2.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
(2S)-4-methyl-2-[[2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 119361200
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
N-[[4-(thiophen-3-ylmethylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 55766242
N-benzylthiophene-2-carboxamide
CID 574227
N-[[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 46485056
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
N-[[4-[(1-amino-2,4-dimethylpentan-2-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 119599088
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid (CID 119361616) is (2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(CNC(=O)c2cccs2)cc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid?
The InChIKey is QREQKSMFKSYZTH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-12(2)10-15(19(24)25)21-17(22)14-7-5-13(6-8-14)11-20-18(23)16-4-3-9-26-16/h3-9,12,15H,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid has a molecular weight of 374.46 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 119361616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).