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

C20H21N3O4 — CID 4906817

IUPAC2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C20H21N3O4/c1-3-12(2)17(19(24)25)23-20(26)21-14-8-6-7-13(11-14)18-22-15-9-4-5-10-16(15)27-18/h4-12,17H,3H2,1-2H3,(H,24,25)(H2,21,23,26)
InChIKeyBKOFIZJEIBKKCA-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.12
Rot. Bonds6

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

2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid (PubChem CID 4906817) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid
PubChem CID4906817
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O
InChIInChI=1S/C20H21N3O4/c1-3-12(2)17(19(24)25)23-20(26)21-14-8-6-7-13(11-14)18-22-15-9-4-5-10-16(15)27-18/h4-12,17H,3H2,1-2H3,(H,24,25)(H2,21,23,26)
InChIKeyBKOFIZJEIBKKCA-UHFFFAOYSA-N
XLogP4.12
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoic acid
CID 4911910
(2R)-N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-phenylbutanamide
CID 2203697
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[2-[(2S)-butan-2-yl]phenoxy]acetamide
CID 7315892
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
CID 938942
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylsulfonylbenzamide
CID 41148596
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 3729194
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
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
3-methyl-2-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid
CID 4909415
(2S)-N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenoxy)propanamide
CID 42280164

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid (CID 4906817) is 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O.
What is the InChIKey of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid?
The InChIKey is BKOFIZJEIBKKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-3-12(2)17(19(24)25)23-20(26)21-14-8-6-7-13(11-14)18-22-15-9-4-5-10-16(15)27-18/h4-12,17H,3H2,1-2H3,(H,24,25)(H2,21,23,26).
What are the key properties of 2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid?
2-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-methylpentanoic acid has a molecular weight of 367.41 g/mol, XLogP of 4.12, 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-methylpentanoic acid is sourced from PubChem (CID 4906817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).