2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid

C19H18N2O5 — CID 125149154

IUPAC2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid
SMILESC[C@@H]1Oc2c(cccc2C(=O)N(CC(=O)O)Cc2ccccc2)NC1=O
InChIInChI=1S/C19H18N2O5/c1-12-18(24)20-15-9-5-8-14(17(15)26-12)19(25)21(11-16(22)23)10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,20,24)(H,22,23)/t12-/m0/s1
InChIKeyOFQACDAWNBPKNF-LBPRGKRZSA-N
MW354.36 g/mol
LogP2.13
Rot. Bonds5

About 2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid

2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid (PubChem CID 125149154) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid
PubChem CID125149154
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid
SMILESC[C@@H]1Oc2c(cccc2C(=O)N(CC(=O)O)Cc2ccccc2)NC1=O
InChIInChI=1S/C19H18N2O5/c1-12-18(24)20-15-9-5-8-14(17(15)26-12)19(25)21(11-16(22)23)10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,20,24)(H,22,23)/t12-/m0/s1
InChIKeyOFQACDAWNBPKNF-LBPRGKRZSA-N
XLogP2.13
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid (CID 125149154) is 2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid is C[C@@H]1Oc2c(cccc2C(=O)N(CC(=O)O)Cc2ccccc2)NC1=O.
What is the InChIKey of 2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid?
The InChIKey is OFQACDAWNBPKNF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-12-18(24)20-15-9-5-8-14(17(15)26-12)19(25)21(11-16(22)23)10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,20,24)(H,22,23)/t12-/m0/s1.
What are the key properties of 2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid?
2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid has a molecular weight of 354.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]acetic acid is sourced from PubChem (CID 125149154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).