2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid

C19H22N2O4S — CID 120701095

IUPAC2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
SMILESCC(CNC(=O)CCCNC(=O)c1ccsc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H22N2O4S/c1-19(18(24)25,15-6-3-2-4-7-15)13-21-16(22)8-5-10-20-17(23)14-9-11-26-12-14/h2-4,6-7,9,11-12H,5,8,10,13H2,1H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyWRNDSHFTNLJUAP-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.42
Rot. Bonds9

About 2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid

2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid (PubChem CID 120701095) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
PubChem CID120701095
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
SMILESCC(CNC(=O)CCCNC(=O)c1ccsc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H22N2O4S/c1-19(18(24)25,15-6-3-2-4-7-15)13-21-16(22)8-5-10-20-17(23)14-9-11-26-12-14/h2-4,6-7,9,11-12H,5,8,10,13H2,1H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyWRNDSHFTNLJUAP-UHFFFAOYSA-N
XLogP2.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide
CID 18108696
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700687
N-(2-methyl-2-phenylpropyl)thiophene-3-carboxamide
CID 39700914
3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700832
N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 18195771
N-[4-[2-(ethylamino)ethylamino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
CID 119506031
N-[4-(3-hydroxybutylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 111429071
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
2-methyl-2-[3-(thiophene-3-carbonylamino)propanoylamino]propanoic acid
CID 61263000
N-[4-oxo-4-[1-(4-phenylphenyl)ethylamino]butyl]thiophene-3-carboxamide
CID 24683991
N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 96530075

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid?
The IUPAC name of 2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid (CID 120701095) is 2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid is CC(CNC(=O)CCCNC(=O)c1ccsc1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid?
The InChIKey is WRNDSHFTNLJUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-19(18(24)25,15-6-3-2-4-7-15)13-21-16(22)8-5-10-20-17(23)14-9-11-26-12-14/h2-4,6-7,9,11-12H,5,8,10,13H2,1H3,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid?
2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid has a molecular weight of 374.46 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid is sourced from PubChem (CID 120701095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).