(2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid

C17H19NO3S — CID 164631838

IUPAC(2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid
SMILESCc1cc(C(=O)NC[C@H](Cc2ccccc2)C(=O)O)sc1C
InChIInChI=1S/C17H19NO3S/c1-11-8-15(22-12(11)2)16(19)18-10-14(17(20)21)9-13-6-4-3-5-7-13/h3-8,14H,9-10H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeySPRUQMSHDWSAPN-AWEZNQCLSA-N
MW317.41 g/mol
LogP3.04
Rot. Bonds6

About (2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid

(2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid (PubChem CID 164631838) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid
PubChem CID164631838
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name(2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid
SMILESCc1cc(C(=O)NC[C@H](Cc2ccccc2)C(=O)O)sc1C
InChIInChI=1S/C17H19NO3S/c1-11-8-15(22-12(11)2)16(19)18-10-14(17(20)21)9-13-6-4-3-5-7-13/h3-8,14H,9-10H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeySPRUQMSHDWSAPN-AWEZNQCLSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid (CID 164631838) is (2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid is Cc1cc(C(=O)NC[C@H](Cc2ccccc2)C(=O)O)sc1C.
What is the InChIKey of (2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is SPRUQMSHDWSAPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-11-8-15(22-12(11)2)16(19)18-10-14(17(20)21)9-13-6-4-3-5-7-13/h3-8,14H,9-10H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid?
(2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 317.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 164631838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).