4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

C18H19NO5S — CID 103819687

IUPAC4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCc1cc(C(=O)CC(NC(=O)OCc2ccccc2)C(=O)O)c(C)s1
InChIInChI=1S/C18H19NO5S/c1-11-8-14(12(2)25-11)16(20)9-15(17(21)22)19-18(23)24-10-13-6-4-3-5-7-13/h3-8,15H,9-10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyKTLOTNLSVKTFID-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.32
Rot. Bonds7

About 4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 103819687) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID103819687
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCc1cc(C(=O)CC(NC(=O)OCc2ccccc2)C(=O)O)c(C)s1
InChIInChI=1S/C18H19NO5S/c1-11-8-14(12(2)25-11)16(20)9-15(17(21)22)19-18(23)24-10-13-6-4-3-5-7-13/h3-8,15H,9-10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyKTLOTNLSVKTFID-UHFFFAOYSA-N
XLogP3.32
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819654
4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819661
4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819657
(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
(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
4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid
CID 166977544
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (CID 103819687) is 4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is Cc1cc(C(=O)CC(NC(=O)OCc2ccccc2)C(=O)O)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is KTLOTNLSVKTFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-11-8-14(12(2)25-11)16(20)9-15(17(21)22)19-18(23)24-10-13-6-4-3-5-7-13/h3-8,15H,9-10H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 361.42 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 103819687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).