(2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid

C25H24ClN3O4 — CID 59150889

IUPAC(2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H24ClN3O4/c1-15(2)22(24(31)32)29-23(30)18-5-3-16(4-6-18)17-7-11-20(12-8-17)27-25(33)28-21-13-9-19(26)10-14-21/h3-15,22H,1-2H3,(H,29,30)(H,31,32)(H2,27,28,33)/t22-/m0/s1
InChIKeyIJJLSBPFLCBCLP-QFIPXVFZSA-N
MW465.94 g/mol
LogP5.49
Rot. Bonds7

About (2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 59150889) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID59150889
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name(2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H24ClN3O4/c1-15(2)22(24(31)32)29-23(30)18-5-3-16(4-6-18)17-7-11-20(12-8-17)27-25(33)28-21-13-9-19(26)10-14-21/h3-15,22H,1-2H3,(H,29,30)(H,31,32)(H2,27,28,33)/t22-/m0/s1
InChIKeyIJJLSBPFLCBCLP-QFIPXVFZSA-N
XLogP5.49
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.94
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 91555645
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2551732
(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59151012
4-[(4-chlorophenyl)carbamoylamino]-N-propan-2-ylbenzamide
CID 17180574
4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
(2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59150939
(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81450781
4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46521295
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61185994
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
4-chloro-N-[1-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24601515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid (CID 59150889) is (2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is IJJLSBPFLCBCLP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-15(2)22(24(31)32)29-23(30)18-5-3-16(4-6-18)17-7-11-20(12-8-17)27-25(33)28-21-13-9-19(26)10-14-21/h3-15,22H,1-2H3,(H,29,30)(H,31,32)(H2,27,28,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 465.94 g/mol, XLogP of 5.49, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59150889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).