(3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid

C15H17NO2S — CID 135366831

IUPAC(3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid
SMILESCc1ccccc1Cc1ccc([C@@H](N)CC(=O)O)s1
InChIInChI=1S/C15H17NO2S/c1-10-4-2-3-5-11(10)8-12-6-7-14(19-12)13(16)9-15(17)18/h2-7,13H,8-9,16H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyYXKVOQJDABPRPV-ZDUSSCGKSA-N
MW275.37 g/mol
LogP3.12
Rot. Bonds5

About (3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid

(3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid (PubChem CID 135366831) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid
PubChem CID135366831
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name(3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid
SMILESCc1ccccc1Cc1ccc([C@@H](N)CC(=O)O)s1
InChIInChI=1S/C15H17NO2S/c1-10-4-2-3-5-11(10)8-12-6-7-14(19-12)13(16)9-15(17)18/h2-7,13H,8-9,16H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyYXKVOQJDABPRPV-ZDUSSCGKSA-N
XLogP3.12
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-3-(5-benzylthiophen-2-yl)propanoic acid
CID 135367524
(3R)-3-amino-4-(2-methylphenyl)butanoic acid;hydrochloride
CID 24820268
(3R)-3-amino-3-(5-fluorothiophen-2-yl)propanoic acid
CID 130682565
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
2-(2-methylphenyl)acetic acid
CID 67440217
(3R)-3-hydroxy-4-(2-methylphenyl)butanoic acid
CID 67621465
3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid
CID 135366929
(3R)-3-amino-3-(5-cyanothiophen-2-yl)propanoic acid
CID 130675880
3-amino-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]propanoic acid
CID 170872483
disodium;3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoate
CID 142472182

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid (CID 135366831) is (3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid is Cc1ccccc1Cc1ccc([C@@H](N)CC(=O)O)s1.
What is the InChIKey of (3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid?
The InChIKey is YXKVOQJDABPRPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-10-4-2-3-5-11(10)8-12-6-7-14(19-12)13(16)9-15(17)18/h2-7,13H,8-9,16H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid?
(3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid has a molecular weight of 275.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 135366831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).