4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid

C14H16N2O5 — CID 103153009

IUPAC4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)Cc1noc2ccccc12)CC(=O)O
InChIInChI=1S/C14H16N2O5/c1-20-9(6-14(18)19)8-15-13(17)7-11-10-4-2-3-5-12(10)21-16-11/h2-5,9H,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyAGKLUQOVRLUHNV-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.98
Rot. Bonds7

About 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid

4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid (PubChem CID 103153009) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid
PubChem CID103153009
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)Cc1noc2ccccc12)CC(=O)O
InChIInChI=1S/C14H16N2O5/c1-20-9(6-14(18)19)8-15-13(17)7-11-10-4-2-3-5-12(10)21-16-11/h2-5,9H,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyAGKLUQOVRLUHNV-UHFFFAOYSA-N
XLogP0.98
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
2-(1,2-benzoxazol-3-yl)-N-[(2R)-2-(ethylamino)propyl]acetamide;hydrochloride
CID 120650034
2-(1,2-benzoxazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103730689
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40647246
(2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694728
1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449783
2-(1,2-benzoxazol-3-yl)-N-[[4-(2-methoxyethoxy)phenyl]methyl]acetamide
CID 46461744
2-(1,2-benzoxazol-3-yl)-N-[4-(4-methoxyphenyl)butan-2-yl]acetamide
CID 51095203
2-(1,2-benzoxazol-3-yl)-N-(3-hydroxy-4-methylpentyl)acetamide
CID 111461213
2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-N-propan-2-ylbenzamide
CID 46480330
propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
CID 51257037
3-methoxy-4-[(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 103153354

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid (CID 103153009) is 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid is COC(CNC(=O)Cc1noc2ccccc12)CC(=O)O.
What is the InChIKey of 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid?
The InChIKey is AGKLUQOVRLUHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-20-9(6-14(18)19)8-15-13(17)7-11-10-4-2-3-5-12(10)21-16-11/h2-5,9H,6-8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid?
4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid has a molecular weight of 292.29 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103153009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).