2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid

C17H18ClNO4 — CID 175174509

IUPAC2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
SMILESCOc1cc(-c2ccc(Cl)cc2)ccc1CNC(CO)C(=O)O
InChIInChI=1S/C17H18ClNO4/c1-23-16-8-12(11-4-6-14(18)7-5-11)2-3-13(16)9-19-15(10-20)17(21)22/h2-8,15,19-20H,9-10H2,1H3,(H,21,22)
InChIKeyKPQUGTJQEMGPHX-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.55
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid

2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175174509) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID175174509
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
SMILESCOc1cc(-c2ccc(Cl)cc2)ccc1CNC(CO)C(=O)O
InChIInChI=1S/C17H18ClNO4/c1-23-16-8-12(11-4-6-14(18)7-5-11)2-3-13(16)9-19-15(10-20)17(21)22/h2-8,15,19-20H,9-10H2,1H3,(H,21,22)
InChIKeyKPQUGTJQEMGPHX-UHFFFAOYSA-N
XLogP2.55
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(4-chlorophenyl)-2-methoxyphenyl]acetate
CID 12732375
2-[[4-(4-chlorophenyl)-3-methylphenyl]methylamino]-3-hydroxypropanoic acid
CID 175181689
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
2-(2-methoxy-4-phenylphenyl)acetic acid
CID 23503476
3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122065539
3-hydroxy-2-[(2-methoxy-6-methyl-3-pyridinyl)methylamino]propanoic acid
CID 145435857
(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid
CID 120511723
(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide
CID 121480189
4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509709
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61184240
(2R)-3-hydroxy-2-[[4-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid
CID 162645242
2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]butanoic acid
CID 43388208

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid (CID 175174509) is 2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid is COc1cc(-c2ccc(Cl)cc2)ccc1CNC(CO)C(=O)O.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is KPQUGTJQEMGPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-23-16-8-12(11-4-6-14(18)7-5-11)2-3-13(16)9-19-15(10-20)17(21)22/h2-8,15,19-20H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?
2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 335.79 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175174509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).