(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H22N2O8 — CID 70009459

IUPAC(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)C(CC(=O)O)O2)C(=O)O
InChIInChI=1S/C18H22N2O8/c1-18(2,3)28-17(26)20-11(16(24)25)7-9-4-5-12-10(6-9)19-15(23)13(27-12)8-14(21)22/h4-6,11,13H,7-8H2,1-3H3,(H,19,23)(H,20,26)(H,21,22)(H,24,25)/t11-,13?/m0/s1
InChIKeyQNUGBQPFRXHNMT-AMGKYWFPSA-N
MW394.38 g/mol
LogP1.38
Rot. Bonds6

About (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 70009459) has the molecular formula C18H22N2O8 and a molecular weight of 394.38 g/mol. Its IUPAC name is (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID70009459
Molecular FormulaC18H22N2O8
Molecular Weight394.38 g/mol
Exact Mass394.14
IUPAC Name(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)C(CC(=O)O)O2)C(=O)O
InChIInChI=1S/C18H22N2O8/c1-18(2,3)28-17(26)20-11(16(24)25)7-9-4-5-12-10(6-9)19-15(23)13(27-12)8-14(21)22/h4-6,11,13H,7-8H2,1-3H3,(H,19,23)(H,20,26)(H,21,22)(H,24,25)/t11-,13?/m0/s1
InChIKeyQNUGBQPFRXHNMT-AMGKYWFPSA-N
XLogP1.38
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2-(1H-imidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10182960
(2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(3,3-dichloro-2-methylbutan-2-yl)oxycarbonylamino]propanoic acid
CID 59061886
(2S)-3-[(2S)-7-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170167556
2-(2,2-dimethylpropoxycarbonylamino)-3-[3-oxo-2-(3-oxo-3-phenylmethoxypropyl)-4H-1,4-benzoxazin-6-yl]propanoic acid
CID 69218340
3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881682
3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168924113
(2S)-3-(1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15481925
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid
CID 170607266
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
(2S)-3-[(2R)-2-[3-amino-2-(1H-imidazol-2-yl)-3-oxopropyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-methylpropoxycarbonylamino)propanoic acid
CID 70009129
3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 70009459) is (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc2c(c1)NC(=O)C(CC(=O)O)O2)C(=O)O.
What is the InChIKey of (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is QNUGBQPFRXHNMT-AMGKYWFPSA-N. The full InChI is InChI=1S/C18H22N2O8/c1-18(2,3)28-17(26)20-11(16(24)25)7-9-4-5-12-10(6-9)19-15(23)13(27-12)8-14(21)22/h4-6,11,13H,7-8H2,1-3H3,(H,19,23)(H,20,26)(H,21,22)(H,24,25)/t11-,13?/m0/s1.
What are the key properties of (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 394.38 g/mol, XLogP of 1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 70009459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).