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

C16H24ClNO4 — CID 99124104

IUPAC(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
SMILESCCOc1c(Cl)cc(CN[C@H](CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C16H24ClNO4/c1-5-22-15-12(17)7-11(8-14(15)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-/m1/s1
InChIKeyZHORVHWCAQTHLJ-CYBMUJFWSA-N
MW329.82 g/mol
LogP3.34
Rot. Bonds9

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

(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid (PubChem CID 99124104) has the molecular formula C16H24ClNO4 and a molecular weight of 329.82 g/mol. Its IUPAC name is (2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
PubChem CID99124104
Molecular FormulaC16H24ClNO4
Molecular Weight329.82 g/mol
Exact Mass329.14
IUPAC Name(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
SMILESCCOc1c(Cl)cc(CN[C@H](CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C16H24ClNO4/c1-5-22-15-12(17)7-11(8-14(15)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-/m1/s1
InChIKeyZHORVHWCAQTHLJ-CYBMUJFWSA-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
(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
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
(2S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124001
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
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120510754
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527153
2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid
CID 66527925
(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 99123968

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid (CID 99124104) is (2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid is CCOc1c(Cl)cc(CN[C@H](CC(C)C)C(=O)O)cc1OC.
What is the InChIKey of (2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is ZHORVHWCAQTHLJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24ClNO4/c1-5-22-15-12(17)7-11(8-14(15)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-/m1/s1.
What are the key properties of (2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid?
(2R)-2-[(3-chloro-4-ethoxy-5-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 (2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 99124104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).