4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid

C13H16N2O5 — CID 107836065

IUPAC4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cccc2c1OCCN2
InChIInChI=1S/C13H16N2O5/c16-10(13(18)19)4-5-15-12(17)8-2-1-3-9-11(8)20-7-6-14-9/h1-3,10,14,16H,4-7H2,(H,15,17)(H,18,19)
InChIKeyVRYYPCIPCBRSFT-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.06
Rot. Bonds5

About 4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid

4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid (PubChem CID 107836065) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid
PubChem CID107836065
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cccc2c1OCCN2
InChIInChI=1S/C13H16N2O5/c16-10(13(18)19)4-5-15-12(17)8-2-1-3-9-11(8)20-7-6-14-9/h1-3,10,14,16H,4-7H2,(H,15,17)(H,18,19)
InChIKeyVRYYPCIPCBRSFT-UHFFFAOYSA-N
XLogP0.06
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-thiomorpholin-4-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 106325257
N-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 114332154
N-(3-amino-2,2-dimethyl-3-oxopropyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 106276424
N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 106104945
2-hydroxy-4-(naphthalene-1-carbonylamino)butanoic acid
CID 107832638
4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006274
4-[(2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832377
(2S)-4-[(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834347
(2S)-2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid
CID 114006652
2-hydroxy-4-(1H-indole-7-carbonylamino)butanoic acid
CID 114006316
N-but-3-yn-2-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 114417159
N-(3-methylbutyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701561

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid (CID 107836065) is 4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)c1cccc2c1OCCN2.
What is the InChIKey of 4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid?
The InChIKey is VRYYPCIPCBRSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-10(13(18)19)4-5-15-12(17)8-2-1-3-9-11(8)20-7-6-14-9/h1-3,10,14,16H,4-7H2,(H,15,17)(H,18,19).
What are the key properties of 4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid?
4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,4-benzoxazine-8-carbonylamino)-2-hydroxybutanoic acid is sourced from PubChem (CID 107836065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).