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

C15H22ClNO4 — CID 99123968

IUPAC(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
SMILESCCOc1cc(CN[C@@H](C(=O)O)C(C)C)cc(Cl)c1OC
InChIInChI=1S/C15H22ClNO4/c1-5-21-12-7-10(6-11(16)14(12)20-4)8-17-13(9(2)3)15(18)19/h6-7,9,13,17H,5,8H2,1-4H3,(H,18,19)/t13-/m1/s1
InChIKeyVPSZUNPBZUTCRK-CYBMUJFWSA-N
MW315.80 g/mol
LogP2.95
Rot. Bonds8

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

(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 99123968) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is (2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
PubChem CID99123968
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC Name(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
SMILESCCOc1cc(CN[C@@H](C(=O)O)C(C)C)cc(Cl)c1OC
InChIInChI=1S/C15H22ClNO4/c1-5-21-12-7-10(6-11(16)14(12)20-4)8-17-13(9(2)3)15(18)19/h6-7,9,13,17H,5,8H2,1-4H3,(H,18,19)/t13-/m1/s1
InChIKeyVPSZUNPBZUTCRK-CYBMUJFWSA-N
XLogP2.95
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99123969
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527607
2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66528798
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528680
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120510754
2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527690
3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448535
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66527405
2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528825
(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124104
(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
CID 40726533

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid (CID 99123968) is (2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid is CCOc1cc(CN[C@@H](C(=O)O)C(C)C)cc(Cl)c1OC.
What is the InChIKey of (2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is VPSZUNPBZUTCRK-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-5-21-12-7-10(6-11(16)14(12)20-4)8-17-13(9(2)3)15(18)19/h6-7,9,13,17H,5,8H2,1-4H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid?
(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 315.80 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 99123968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).