(2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid

C28H31N3O4 — CID 59150995

IUPAC(2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid
SMILESCCCCc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N(C)[C@@H](C)C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C28H31N3O4/c1-4-5-6-20-7-15-24(16-8-20)29-28(35)30-25-17-13-22(14-18-25)21-9-11-23(12-10-21)26(32)31(3)19(2)27(33)34/h7-19H,4-6H2,1-3H3,(H,33,34)(H2,29,30,35)/t19-/m0/s1
InChIKeyPFFJQJRGIBRACG-IBGZPJMESA-N
MW473.57 g/mol
LogP5.89
Rot. Bonds9

About (2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid

(2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid (PubChem CID 59150995) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid
PubChem CID59150995
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid
SMILESCCCCc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N(C)[C@@H](C)C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C28H31N3O4/c1-4-5-6-20-7-15-24(16-8-20)29-28(35)30-25-17-13-22(14-18-25)21-9-11-23(12-10-21)26(32)31(3)19(2)27(33)34/h7-19H,4-6H2,1-3H3,(H,33,34)(H2,29,30,35)/t19-/m0/s1
InChIKeyPFFJQJRGIBRACG-IBGZPJMESA-N
XLogP5.89
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59151012
4-butyl-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 113343131
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
4-[(4-butylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 80537856
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207
(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]propanoic acid
CID 90161880
1-(4-butylphenyl)-3-[(E)-3-methylbut-1-enyl]urea
CID 108910903
2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 3939200
2-[(4-butylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61197493
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
1-(4-butylphenyl)-3-pentan-3-ylurea
CID 17279678
(2S)-N-(4-butylphenyl)-2-(methylamino)propanamide
CID 94434276

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid (CID 59150995) is (2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid is CCCCc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N(C)[C@@H](C)C(=O)O)cc3)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid?
The InChIKey is PFFJQJRGIBRACG-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31N3O4/c1-4-5-6-20-7-15-24(16-8-20)29-28(35)30-25-17-13-22(14-18-25)21-9-11-23(12-10-21)26(32)31(3)19(2)27(33)34/h7-19H,4-6H2,1-3H3,(H,33,34)(H2,29,30,35)/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid?
(2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid has a molecular weight of 473.57 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 59150995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).