(2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid

C14H14N2O7 — CID 25138176

IUPAC(2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)C1Oc2ccccc2NC1=O)C(=O)O
InChIInChI=1S/C14H14N2O7/c17-10(18)6-5-8(14(21)22)16-13(20)11-12(19)15-7-3-1-2-4-9(7)23-11/h1-4,8,11H,5-6H2,(H,15,19)(H,16,20)(H,17,18)(H,21,22)/t8-,11?/m1/s1
InChIKeyFQOZEECFAJQWSK-RZZZFEHKSA-N
MW322.27 g/mol
LogP-0.18
Rot. Bonds6

About (2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid

(2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid (PubChem CID 25138176) has the molecular formula C14H14N2O7 and a molecular weight of 322.27 g/mol. Its IUPAC name is (2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid
PubChem CID25138176
Molecular FormulaC14H14N2O7
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name(2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)C1Oc2ccccc2NC1=O)C(=O)O
InChIInChI=1S/C14H14N2O7/c17-10(18)6-5-8(14(21)22)16-13(20)11-12(19)15-7-3-1-2-4-9(7)23-11/h1-4,8,11H,5-6H2,(H,15,19)(H,16,20)(H,17,18)(H,21,22)/t8-,11?/m1/s1
InChIKeyFQOZEECFAJQWSK-RZZZFEHKSA-N
XLogP-0.18
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid?
The IUPAC name of (2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid (CID 25138176) is (2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid is O=C(O)CC[C@@H](NC(=O)C1Oc2ccccc2NC1=O)C(=O)O.
What is the InChIKey of (2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid?
The InChIKey is FQOZEECFAJQWSK-RZZZFEHKSA-N. The full InChI is InChI=1S/C14H14N2O7/c17-10(18)6-5-8(14(21)22)16-13(20)11-12(19)15-7-3-1-2-4-9(7)23-11/h1-4,8,11H,5-6H2,(H,15,19)(H,16,20)(H,17,18)(H,21,22)/t8-,11?/m1/s1.
What are the key properties of (2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid?
(2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid has a molecular weight of 322.27 g/mol, XLogP of -0.18, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 25138176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).