(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid

C14H20ClNO3 — CID 120510449

IUPAC(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCc1ccc(OC)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H20ClNO3/c1-4-9(2)13(14(17)18)16-8-10-5-6-12(19-3)11(15)7-10/h5-7,9,13,16H,4,8H2,1-3H3,(H,17,18)/t9-,13-/m0/s1
InChIKeyPMDXUMRWQHHCID-ZANVPECISA-N
MW285.77 g/mol
LogP2.94
Rot. Bonds7

About (2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid

(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid (PubChem CID 120510449) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is (2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
PubChem CID120510449
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCc1ccc(OC)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H20ClNO3/c1-4-9(2)13(14(17)18)16-8-10-5-6-12(19-3)11(15)7-10/h5-7,9,13,16H,4,8H2,1-3H3,(H,17,18)/t9-,13-/m0/s1
InChIKeyPMDXUMRWQHHCID-ZANVPECISA-N
XLogP2.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid
CID 14259258
2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254471
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65022730
3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163377
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
(2S,3S)-2-[(3-bromo-4-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 120510431
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 99123787
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 65022718
methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate
CID 43788486
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid (CID 120510449) is (2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCc1ccc(OC)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid?
The InChIKey is PMDXUMRWQHHCID-ZANVPECISA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-4-9(2)13(14(17)18)16-8-10-5-6-12(19-3)11(15)7-10/h5-7,9,13,16H,4,8H2,1-3H3,(H,17,18)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid has a molecular weight of 285.77 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 120510449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).