2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid

C23H19N3O4 — CID 4911910

IUPAC2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(Nc1cccc(-c2nc3ccccc3o2)c1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H19N3O4/c27-22(28)19(13-15-7-2-1-3-8-15)26-23(29)24-17-10-6-9-16(14-17)21-25-18-11-4-5-12-20(18)30-21/h1-12,14,19H,13H2,(H,27,28)(H2,24,26,29)
InChIKeyXMTJNGXIRBNWLU-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.31
Rot. Bonds6

About 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid

2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid (PubChem CID 4911910) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid
PubChem CID4911910
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(Nc1cccc(-c2nc3ccccc3o2)c1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H19N3O4/c27-22(28)19(13-15-7-2-1-3-8-15)26-23(29)24-17-10-6-9-16(14-17)21-25-18-11-4-5-12-20(18)30-21/h1-12,14,19H,13H2,(H,27,28)(H2,24,26,29)
InChIKeyXMTJNGXIRBNWLU-UHFFFAOYSA-N
XLogP4.31
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid
CID 4906817
(2R)-N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-phenylbutanamide
CID 2203697
3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
CID 3763107
2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341108
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-chlorobenzamide
CID 3968196
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418
S-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 2-methylbenzenecarbothioate
CID 22300609
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-ethylsulfanylbenzamide
CID 7579240
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dimethylphenyl)acetamide
CID 7596926
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid
CID 135183756

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid (CID 4911910) is 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid is O=C(Nc1cccc(-c2nc3ccccc3o2)c1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is XMTJNGXIRBNWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c27-22(28)19(13-15-7-2-1-3-8-15)26-23(29)24-17-10-6-9-16(14-17)21-25-18-11-4-5-12-20(18)30-21/h1-12,14,19H,13H2,(H,27,28)(H2,24,26,29).
What are the key properties of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid?
2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 401.42 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 4911910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).