4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid

C17H22N2O5 — CID 120528611

IUPAC4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)CC1Oc2ccccc2NC1=O)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-10(2)7-11(17(22)23)9-18-15(20)8-14-16(21)19-12-5-3-4-6-13(12)24-14/h3-6,10-11,14H,7-9H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyGZEQDENXXREIAY-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.64
Rot. Bonds7

About 4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid

4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid (PubChem CID 120528611) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid
PubChem CID120528611
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)CC1Oc2ccccc2NC1=O)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-10(2)7-11(17(22)23)9-18-15(20)8-14-16(21)19-12-5-3-4-6-13(12)24-14/h3-6,10-11,14H,7-9H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyGZEQDENXXREIAY-UHFFFAOYSA-N
XLogP1.64
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032844
3-methyl-N-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]butanamide
CID 110404296
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9482274
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 40642850
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9185599
N-[(4-methoxyphenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481010
N',N'-dibenzyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9226903
diethyl-[[4-[[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]methyl]phenyl]methyl]azanium
CID 8948490
N-(4-methylpiperazin-1-yl)-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205859
methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278062
methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278063
2-(3-oxo-4H-1,4-benzoxazin-2-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 17488895

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid (CID 120528611) is 4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid is CC(C)CC(CNC(=O)CC1Oc2ccccc2NC1=O)C(=O)O.
What is the InChIKey of 4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid?
The InChIKey is GZEQDENXXREIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10(2)7-11(17(22)23)9-18-15(20)8-14-16(21)19-12-5-3-4-6-13(12)24-14/h3-6,10-11,14H,7-9H2,1-2H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid?
4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid has a molecular weight of 334.37 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 120528611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).