(3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid

C20H19ClN2O4 — CID 166356748

IUPAC(3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2cc(C(=O)N[C@@H](CC(=O)O)c3cccc(Cl)c3)n(C)c2c1
InChIInChI=1S/C20H19ClN2O4/c1-23-17-10-15(27-2)7-6-13(17)9-18(23)20(26)22-16(11-19(24)25)12-4-3-5-14(21)8-12/h3-10,16H,11H2,1-2H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyNZCDXGDLQWDHTN-INIZCTEOSA-N
MW386.84 g/mol
LogP3.79
Rot. Bonds6

About (3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid

(3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid (PubChem CID 166356748) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is (3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid
PubChem CID166356748
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name(3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2cc(C(=O)N[C@@H](CC(=O)O)c3cccc(Cl)c3)n(C)c2c1
InChIInChI=1S/C20H19ClN2O4/c1-23-17-10-15(27-2)7-6-13(17)9-18(23)20(26)22-16(11-19(24)25)12-4-3-5-14(21)8-12/h3-10,16H,11H2,1-2H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyNZCDXGDLQWDHTN-INIZCTEOSA-N
XLogP3.79
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate
CID 7319187
3-(4-fluorophenyl)-3-[(1-methylindole-2-carbonyl)amino]propanoic acid
CID 167977206
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887
3-(4-chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate
CID 102577754
(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
2-[(6-chloro-1-methylindole-2-carbonyl)amino]acetic acid
CID 110835856
3-(butanoylamino)-3-(3-chlorophenyl)propanoic acid
CID 112509587
3-[(2,4-dimethoxybenzoyl)amino]-3-phenylpropanoic acid
CID 45461179
N-(1-aminopropan-2-yl)-6-chloro-1-methylindole-2-carboxamide
CID 110833586
2-(3-chlorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991192
3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoic acid
CID 3369154

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid (CID 166356748) is (3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid is COc1ccc2cc(C(=O)N[C@@H](CC(=O)O)c3cccc(Cl)c3)n(C)c2c1.
What is the InChIKey of (3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid?
The InChIKey is NZCDXGDLQWDHTN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-23-17-10-15(27-2)7-6-13(17)9-18(23)20(26)22-16(11-19(24)25)12-4-3-5-14(21)8-12/h3-10,16H,11H2,1-2H3,(H,22,26)(H,24,25)/t16-/m0/s1.
What are the key properties of (3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid?
(3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid has a molecular weight of 386.84 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chlorophenyl)-3-[(6-methoxy-1-methylindole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 166356748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).