(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid

C29H33N3O4 — CID 59151012

IUPAC(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCCCCc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)cc1
InChIInChI=1S/C29H33N3O4/c1-4-5-6-20-7-15-24(16-8-20)30-29(36)31-25-17-13-22(14-18-25)21-9-11-23(12-10-21)27(33)32-26(19(2)3)28(34)35/h7-19,26H,4-6H2,1-3H3,(H,32,33)(H,34,35)(H2,30,31,36)/t26-/m1/s1
InChIKeyJQXFYNUNFKQEAD-AREMUKBSSA-N
MW487.60 g/mol
LogP6.18
Rot. Bonds10

About (2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid

(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 59151012) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID59151012
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCCCCc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)cc1
InChIInChI=1S/C29H33N3O4/c1-4-5-6-20-7-15-24(16-8-20)30-29(36)31-25-17-13-22(14-18-25)21-9-11-23(12-10-21)27(33)32-26(19(2)3)28(34)35/h7-19,26H,4-6H2,1-3H3,(H,32,33)(H,34,35)(H2,30,31,36)/t26-/m1/s1
InChIKeyJQXFYNUNFKQEAD-AREMUKBSSA-N
XLogP6.18
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[4-[4-[(4-butylphenyl)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-butylphenyl)benzoyl]amino]propanoic acid
CID 90161880
(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 91555645
(2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid
CID 61197691
(2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid
CID 59150995
2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 3939200
4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343538
methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate
CID 2022302
3-methyl-2-[[3-methyl-5-[4-[(4-pentylbenzoyl)amino]phenyl]-2H-1,3-thiazole-2-carbonyl]amino]butanoic acid
CID 67150315
methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353444
(2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid
CID 119359676
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid (CID 59151012) is (2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid is CCCCc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is JQXFYNUNFKQEAD-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-4-5-6-20-7-15-24(16-8-20)30-29(36)31-25-17-13-22(14-18-25)21-9-11-23(12-10-21)27(33)32-26(19(2)3)28(34)35/h7-19,26H,4-6H2,1-3H3,(H,32,33)(H,34,35)(H2,30,31,36)/t26-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 487.60 g/mol, XLogP of 6.18, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59151012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).