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

C15H22ClNO3 — CID 95003424

IUPAC(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
SMILESCCOc1ccc(CN[C@@H](CC(C)C)C(=O)O)cc1Cl
InChIInChI=1S/C15H22ClNO3/c1-4-20-14-6-5-11(8-12(14)16)9-17-13(15(18)19)7-10(2)3/h5-6,8,10,13,17H,4,7,9H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyZOXGEEJWFHEWHH-ZDUSSCGKSA-N
MW299.80 g/mol
LogP3.33
Rot. Bonds8

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

(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid (PubChem CID 95003424) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
PubChem CID95003424
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
SMILESCCOc1ccc(CN[C@@H](CC(C)C)C(=O)O)cc1Cl
InChIInChI=1S/C15H22ClNO3/c1-4-20-14-6-5-11(8-12(14)16)9-17-13(15(18)19)7-10(2)3/h5-6,8,10,13,17H,4,7,9H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyZOXGEEJWFHEWHH-ZDUSSCGKSA-N
XLogP3.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66527405
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99123969
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527632
(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124104
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
(2R)-2-[(4-bromo-3-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 122037439
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528389
2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66530968
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527655
2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
CID 82364737
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527254
2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66531822

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid (CID 95003424) is (2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid is CCOc1ccc(CN[C@@H](CC(C)C)C(=O)O)cc1Cl.
What is the InChIKey of (2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is ZOXGEEJWFHEWHH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-4-20-14-6-5-11(8-12(14)16)9-17-13(15(18)19)7-10(2)3/h5-6,8,10,13,17H,4,7,9H2,1-3H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid?
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 299.80 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 95003424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).