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

C19H22ClNO4 — CID 120510754

IUPAC(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
SMILESCCOc1cc(CN[C@@H](Cc2ccccc2)C(=O)O)cc(Cl)c1OC
InChIInChI=1S/C19H22ClNO4/c1-3-25-17-11-14(9-15(20)18(17)24-2)12-21-16(19(22)23)10-13-7-5-4-6-8-13/h4-9,11,16,21H,3,10,12H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyZJRVUXPEQKAFKX-INIZCTEOSA-N
MW363.84 g/mol
LogP3.53
Rot. Bonds9

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

(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid (PubChem CID 120510754) has the molecular formula C19H22ClNO4 and a molecular weight of 363.84 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
PubChem CID120510754
Molecular FormulaC19H22ClNO4
Molecular Weight363.84 g/mol
Exact Mass363.12
IUPAC Name(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
SMILESCCOc1cc(CN[C@@H](Cc2ccccc2)C(=O)O)cc(Cl)c1OC
InChIInChI=1S/C19H22ClNO4/c1-3-25-17-11-14(9-15(20)18(17)24-2)12-21-16(19(22)23)10-13-7-5-4-6-8-13/h4-9,11,16,21H,3,10,12H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyZJRVUXPEQKAFKX-INIZCTEOSA-N
XLogP3.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99123969
(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 99123968
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
(2R)-2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51995216
(2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796468
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527655
(1R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 7311622
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 86849128
(2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987628

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid (CID 120510754) is (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid is CCOc1cc(CN[C@@H](Cc2ccccc2)C(=O)O)cc(Cl)c1OC.
What is the InChIKey of (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid?
The InChIKey is ZJRVUXPEQKAFKX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22ClNO4/c1-3-25-17-11-14(9-15(20)18(17)24-2)12-21-16(19(22)23)10-13-7-5-4-6-8-13/h4-9,11,16,21H,3,10,12H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid?
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid has a molecular weight of 363.84 g/mol, XLogP of 3.53, 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]-3-phenylpropanoic acid is sourced from PubChem (CID 120510754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).