(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

C24H19Cl3N2O4 — CID 16727128

IUPAC(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C24H19Cl3N2O4/c1-13-4-2-5-16(25)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-17(26)6-3-7-18(21)27/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-/m0/s1
InChIKeyJTVWJXUGGJTGDA-IBGZPJMESA-N
MW505.79 g/mol
LogP5.63
Rot. Bonds7

About (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (PubChem CID 16727128) has the molecular formula C24H19Cl3N2O4 and a molecular weight of 505.79 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
PubChem CID16727128
Molecular FormulaC24H19Cl3N2O4
Molecular Weight505.79 g/mol
Exact Mass504.04
IUPAC Name(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C24H19Cl3N2O4/c1-13-4-2-5-16(25)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-17(26)6-3-7-18(21)27/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-/m0/s1
InChIKeyJTVWJXUGGJTGDA-IBGZPJMESA-N
XLogP5.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.79
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (CID 16727128) is (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The InChIKey is JTVWJXUGGJTGDA-IBGZPJMESA-N. The full InChI is InChI=1S/C24H19Cl3N2O4/c1-13-4-2-5-16(25)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-17(26)6-3-7-18(21)27/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid has a molecular weight of 505.79 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 16727128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).