(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid

C12H17NO2S — CID 88686522

IUPAC(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid
SMILESCc1cccc(CN[C@@H](CS)C(=O)O)c1C
InChIInChI=1S/C12H17NO2S/c1-8-4-3-5-10(9(8)2)6-13-11(7-16)12(14)15/h3-5,11,13,16H,6-7H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyKWMOEPRRUKEPLW-NSHDSACASA-N
MW239.34 g/mol
LogP1.78
Rot. Bonds5

About (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid

(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid (PubChem CID 88686522) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid
PubChem CID88686522
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid
SMILESCc1cccc(CN[C@@H](CS)C(=O)O)c1C
InChIInChI=1S/C12H17NO2S/c1-8-4-3-5-10(9(8)2)6-13-11(7-16)12(14)15/h3-5,11,13,16H,6-7H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyKWMOEPRRUKEPLW-NSHDSACASA-N
XLogP1.78
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 120511156
(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
CID 73011108
ethyl (2S)-2-[(2-hydroxyphenyl)methylamino]-3-sulfanylpropanoate
CID 10060925
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959
2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 111114902
4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
CID 66528381
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
CID 87287970
2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid
CID 170895438
(1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406440
2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 87482713
(2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]-N-methylpropanamide
CID 103923547

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid (CID 88686522) is (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid is Cc1cccc(CN[C@@H](CS)C(=O)O)c1C.
What is the InChIKey of (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid?
The InChIKey is KWMOEPRRUKEPLW-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8-4-3-5-10(9(8)2)6-13-11(7-16)12(14)15/h3-5,11,13,16H,6-7H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid?
(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid has a molecular weight of 239.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 88686522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).