(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid

C16H24ClNO4 — CID 99123969

IUPAC(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
SMILESCCOc1cc(CN[C@@H](CC(C)C)C(=O)O)cc(Cl)c1OC
InChIInChI=1S/C16H24ClNO4/c1-5-22-14-8-11(7-12(17)15(14)21-4)9-18-13(16(19)20)6-10(2)3/h7-8,10,13,18H,5-6,9H2,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyJYONDCJMRKDYOQ-ZDUSSCGKSA-N
MW329.82 g/mol
LogP3.34
Rot. Bonds9

About (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid

(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid (PubChem CID 99123969) has the molecular formula C16H24ClNO4 and a molecular weight of 329.82 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
PubChem CID99123969
Molecular FormulaC16H24ClNO4
Molecular Weight329.82 g/mol
Exact Mass329.14
IUPAC Name(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
SMILESCCOc1cc(CN[C@@H](CC(C)C)C(=O)O)cc(Cl)c1OC
InChIInChI=1S/C16H24ClNO4/c1-5-22-14-8-11(7-12(17)15(14)21-4)9-18-13(16(19)20)6-10(2)3/h7-8,10,13,18H,5-6,9H2,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyJYONDCJMRKDYOQ-ZDUSSCGKSA-N
XLogP3.34
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66527405
(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124104
(2S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124001
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120510754
(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 99123968
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527632
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527655
2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66530968
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448535
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210555

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid (CID 99123969) is (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid is CCOc1cc(CN[C@@H](CC(C)C)C(=O)O)cc(Cl)c1OC.
What is the InChIKey of (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is JYONDCJMRKDYOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24ClNO4/c1-5-22-14-8-11(7-12(17)15(14)21-4)9-18-13(16(19)20)6-10(2)3/h7-8,10,13,18H,5-6,9H2,1-4H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid?
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 329.82 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 99123969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).