(2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H19ClN2O6 — CID 170167556

IUPAC(2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H]1Oc2cc(Cl)ccc2NC1=O)C(=O)O
InChIInChI=1S/C16H19ClN2O6/c1-16(2,3)25-15(23)19-10(14(21)22)7-12-13(20)18-9-5-4-8(17)6-11(9)24-12/h4-6,10,12H,7H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/t10-,12-/m0/s1
InChIKeyWDAJPCAYYWGSQO-JQWIXIFHSA-N
MW370.79 g/mol
LogP2.41
Rot. Bonds4

About (2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170167556) has the molecular formula C16H19ClN2O6 and a molecular weight of 370.79 g/mol. Its IUPAC name is (2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170167556
Molecular FormulaC16H19ClN2O6
Molecular Weight370.79 g/mol
Exact Mass370.09
IUPAC Name(2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H]1Oc2cc(Cl)ccc2NC1=O)C(=O)O
InChIInChI=1S/C16H19ClN2O6/c1-16(2,3)25-15(23)19-10(14(21)22)7-12-13(20)18-9-5-4-8(17)6-11(9)24-12/h4-6,10,12H,7H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/t10-,12-/m0/s1
InChIKeyWDAJPCAYYWGSQO-JQWIXIFHSA-N
XLogP2.41
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic 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)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170167556) is (2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](C[C@@H]1Oc2cc(Cl)ccc2NC1=O)C(=O)O.
What is the InChIKey of (2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is WDAJPCAYYWGSQO-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H19ClN2O6/c1-16(2,3)25-15(23)19-10(14(21)22)7-12-13(20)18-9-5-4-8(17)6-11(9)24-12/h4-6,10,12H,7H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/t10-,12-/m0/s1.
What are the key properties of (2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 370.79 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170167556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).