[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid

C12H12FN3O5 — CID 170167552

IUPAC[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid
SMILESNC(=O)[C@H](C[C@@H]1Oc2cc(F)ccc2NC1=O)NC(=O)O
InChIInChI=1S/C12H12FN3O5/c13-5-1-2-6-8(3-5)21-9(11(18)15-6)4-7(10(14)17)16-12(19)20/h1-3,7,9,16H,4H2,(H2,14,17)(H,15,18)(H,19,20)/t7-,9-/m0/s1
InChIKeyWRVLYWFMRDMMSU-CBAPKCEASA-N
MW297.24 g/mol
LogP0.04
Rot. Bonds4

About [(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid

[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 170167552) has the molecular formula C12H12FN3O5 and a molecular weight of 297.24 g/mol. Its IUPAC name is [(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid
PubChem CID170167552
Molecular FormulaC12H12FN3O5
Molecular Weight297.24 g/mol
Exact Mass297.08
IUPAC Name[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid
SMILESNC(=O)[C@H](C[C@@H]1Oc2cc(F)ccc2NC1=O)NC(=O)O
InChIInChI=1S/C12H12FN3O5/c13-5-1-2-6-8(3-5)21-9(11(18)15-6)4-7(10(14)17)16-12(19)20/h1-3,7,9,16H,4H2,(H2,14,17)(H,15,18)(H,19,20)/t7-,9-/m0/s1
InChIKeyWRVLYWFMRDMMSU-CBAPKCEASA-N
XLogP0.04
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid (CID 170167552) is [(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid is NC(=O)[C@H](C[C@@H]1Oc2cc(F)ccc2NC1=O)NC(=O)O.
What is the InChIKey of [(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is WRVLYWFMRDMMSU-CBAPKCEASA-N. The full InChI is InChI=1S/C12H12FN3O5/c13-5-1-2-6-8(3-5)21-9(11(18)15-6)4-7(10(14)17)16-12(19)20/h1-3,7,9,16H,4H2,(H2,14,17)(H,15,18)(H,19,20)/t7-,9-/m0/s1.
What are the key properties of [(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 297.24 g/mol, XLogP of 0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 170167552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).