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

C27H25Cl2NO4 — CID 59150939

IUPAC(2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(CC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C27H25Cl2NO4/c1-16(2)25(27(33)34)30-26(32)20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-23(31)14-21-11-12-22(28)15-24(21)29/h3-12,15-16,25H,13-14H2,1-2H3,(H,30,32)(H,33,34)/t25-/m0/s1
InChIKeyRSBJGSPRUSHADN-VWLOTQADSA-N
MW498.41 g/mol
LogP5.85
Rot. Bonds9

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

(2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 59150939) has the molecular formula C27H25Cl2NO4 and a molecular weight of 498.41 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID59150939
Molecular FormulaC27H25Cl2NO4
Molecular Weight498.41 g/mol
Exact Mass497.12
IUPAC Name(2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(CC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C27H25Cl2NO4/c1-16(2)25(27(33)34)30-26(32)20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-23(31)14-21-11-12-22(28)15-24(21)29/h3-12,15-16,25H,13-14H2,1-2H3,(H,30,32)(H,33,34)/t25-/m0/s1
InChIKeyRSBJGSPRUSHADN-VWLOTQADSA-N
XLogP5.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]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
(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 91555645
(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81450781
(2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid
CID 119359676
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 16773523
(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59151012
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
2-[4-[[(1S)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]phenyl]acetic acid
CID 166399623
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
CID 107997954
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2S)-2-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59150919

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid (CID 59150939) is (2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is RSBJGSPRUSHADN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25Cl2NO4/c1-16(2)25(27(33)34)30-26(32)20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-23(31)14-21-11-12-22(28)15-24(21)29/h3-12,15-16,25H,13-14H2,1-2H3,(H,30,32)(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 498.41 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[3-(2,4-dichlorophenyl)-2-oxopropyl]phenyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59150939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).