(2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid

C13H18ClNO2 — CID 120510685

IUPAC(2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid
SMILESCc1cc(CN[C@H](C(=O)O)C(C)C)ccc1Cl
InChIInChI=1S/C13H18ClNO2/c1-8(2)12(13(16)17)15-7-10-4-5-11(14)9(3)6-10/h4-6,8,12,15H,7H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyAOVXTLCSYVSJPR-LBPRGKRZSA-N
MW255.74 g/mol
LogP2.85
Rot. Bonds5

About (2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid

(2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 120510685) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid
PubChem CID120510685
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name(2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid
SMILESCc1cc(CN[C@H](C(=O)O)C(C)C)ccc1Cl
InChIInChI=1S/C13H18ClNO2/c1-8(2)12(13(16)17)15-7-10-4-5-11(14)9(3)6-10/h4-6,8,12,15H,7H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyAOVXTLCSYVSJPR-LBPRGKRZSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473
(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120511144
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
3-(4-chloro-3-methylphenyl)-2-methylpropanoic acid
CID 83703696
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
(2R)-3-methyl-2-[(3-phenylphenyl)methylamino]butanoic acid
CID 99779391
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
CID 120510601
(2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid
CID 122072913
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 99123787
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449
2-[(3,4-dimethylphenyl)methylamino]propanoic acid
CID 61499358

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid (CID 120510685) is (2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid is Cc1cc(CN[C@H](C(=O)O)C(C)C)ccc1Cl.
What is the InChIKey of (2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is AOVXTLCSYVSJPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-8(2)12(13(16)17)15-7-10-4-5-11(14)9(3)6-10/h4-6,8,12,15H,7H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid?
(2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 255.74 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120510685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).