(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid

C25H23Cl2N3O4 — CID 91555645

IUPAC(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H23Cl2N3O4/c1-14(2)22(24(32)33)30-23(31)17-5-3-15(4-6-17)16-7-9-20(10-8-16)28-25(34)29-21-12-18(26)11-19(27)13-21/h3-14,22H,1-2H3,(H,30,31)(H,32,33)(H2,28,29,34)/t22-/m0/s1
InChIKeyYDFHMQFKDNISOJ-QFIPXVFZSA-N
MW500.38 g/mol
LogP6.14
Rot. Bonds7

About (2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 91555645) has the molecular formula C25H23Cl2N3O4 and a molecular weight of 500.38 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID91555645
Molecular FormulaC25H23Cl2N3O4
Molecular Weight500.38 g/mol
Exact Mass499.11
IUPAC Name(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H23Cl2N3O4/c1-14(2)22(24(32)33)30-23(31)17-5-3-15(4-6-17)16-7-9-20(10-8-16)28-25(34)29-21-12-18(26)11-19(27)13-21/h3-14,22H,1-2H3,(H,30,31)(H,32,33)(H2,28,29,34)/t22-/m0/s1
InChIKeyYDFHMQFKDNISOJ-QFIPXVFZSA-N
XLogP6.14
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59150889
(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59151012
2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 16773523
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2551732
(2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59150939
4-[(4-chlorophenyl)carbamoylamino]-N-propan-2-ylbenzamide
CID 17180574
2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid
CID 141314135
4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81450781
2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61185994
(2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 81323454

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid (CID 91555645) is (2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is YDFHMQFKDNISOJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23Cl2N3O4/c1-14(2)22(24(32)33)30-23(31)17-5-3-15(4-6-17)16-7-9-20(10-8-16)28-25(34)29-21-12-18(26)11-19(27)13-21/h3-14,22H,1-2H3,(H,30,31)(H,32,33)(H2,28,29,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 500.38 g/mol, XLogP of 6.14, 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-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 91555645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).