3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid

C27H27N3O4 — CID 146236732

IUPAC3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)[C@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C27H27N3O4/c1-17(2)25(29-21-13-11-19(12-14-21)26(33)28-16-15-24(31)32)18-7-9-20(10-8-18)27-30-22-5-3-4-6-23(22)34-27/h3-14,17,25,29H,15-16H2,1-2H3,(H,28,33)(H,31,32)/t25-/m0/s1
InChIKeyXDMNMWWXQKLGEI-VWLOTQADSA-N
MW457.53 g/mol
LogP5.51
Rot. Bonds9

About 3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid (PubChem CID 146236732) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
PubChem CID146236732
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)[C@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C27H27N3O4/c1-17(2)25(29-21-13-11-19(12-14-21)26(33)28-16-15-24(31)32)18-7-9-20(10-8-18)27-30-22-5-3-4-6-23(22)34-27/h3-14,17,25,29H,15-16H2,1-2H3,(H,28,33)(H,31,32)/t25-/m0/s1
InChIKeyXDMNMWWXQKLGEI-VWLOTQADSA-N
XLogP5.51
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[1-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoic acid
CID 146236741
ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate
CID 146250208
ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate
CID 146250382
3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
CID 146224432
3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid
CID 146236698
3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid
CID 146236820
3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309
5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid
CID 763458
4-(acetamidomethyl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]benzamide
CID 46691878
methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
CID 48764780
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-4-methoxybenzamide
CID 17100815
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid (CID 146236732) is 3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid is CC(C)[C@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is XDMNMWWXQKLGEI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-17(2)25(29-21-13-11-19(12-14-21)26(33)28-16-15-24(31)32)18-7-9-20(10-8-18)27-30-22-5-3-4-6-23(22)34-27/h3-14,17,25,29H,15-16H2,1-2H3,(H,28,33)(H,31,32)/t25-/m0/s1.
What are the key properties of 3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 457.53 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146236732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).