4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid

C15H20N2O4 — CID 62047956

IUPAC4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C1CNc2ccccc2O1
InChIInChI=1S/C15H20N2O4/c1-15(2,8-7-13(18)19)17-14(20)12-9-16-10-5-3-4-6-11(10)21-12/h3-6,12,16H,7-9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyYLJIBAMVQBXIQQ-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.62
Rot. Bonds5

About 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid

4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid (PubChem CID 62047956) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid
PubChem CID62047956
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C1CNc2ccccc2O1
InChIInChI=1S/C15H20N2O4/c1-15(2,8-7-13(18)19)17-14(20)12-9-16-10-5-3-4-6-11(10)21-12/h3-6,12,16H,7-9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyYLJIBAMVQBXIQQ-UHFFFAOYSA-N
XLogP1.62
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43500038
N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106176392
N-(4-hydroxy-2,2-dimethylbutyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 106147903
tert-butyl 2-[[(2S)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]acetate
CID 67626027
N-(2-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24701248
N-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24706737
N-(1-methylsulfanylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 113472799
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
2-[3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl(methyl)amino]acetic acid
CID 61158959
N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556
N-(3,5-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43100505
N-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 79240195

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid (CID 62047956) is 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)C1CNc2ccccc2O1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid?
The InChIKey is YLJIBAMVQBXIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(2,8-7-13(18)19)17-14(20)12-9-16-10-5-3-4-6-11(10)21-12/h3-6,12,16H,7-9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid?
4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,4-benzoxazine-2-carbonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 62047956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).