4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

C17H17NO5S — CID 103819654

IUPAC4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCc1ccc(C(=O)CC(NC(=O)OCc2ccccc2)C(=O)O)s1
InChIInChI=1S/C17H17NO5S/c1-11-7-8-15(24-11)14(19)9-13(16(20)21)18-17(22)23-10-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyDFGBAJBRKOKHQD-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.01
Rot. Bonds7

About 4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 103819654) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID103819654
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCc1ccc(C(=O)CC(NC(=O)OCc2ccccc2)C(=O)O)s1
InChIInChI=1S/C17H17NO5S/c1-11-7-8-15(24-11)14(19)9-13(16(20)21)18-17(22)23-10-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyDFGBAJBRKOKHQD-UHFFFAOYSA-N
XLogP3.01
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819687
4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819657
(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103667688
4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819661
(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid
CID 91066974
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
(2R)-3-(2,6-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 73013240
(2S)-3-(2,2-dimethylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11232535

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (CID 103819654) is 4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is Cc1ccc(C(=O)CC(NC(=O)OCc2ccccc2)C(=O)O)s1.
What is the InChIKey of 4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is DFGBAJBRKOKHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-11-7-8-15(24-11)14(19)9-13(16(20)21)18-17(22)23-10-12-5-3-2-4-6-12/h2-8,13H,9-10H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 347.39 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 103819654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).