(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid

C16H18N2O7S — CID 166124324

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSc1cc2occc2cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H18N2O7S/c1-16(2,3)25-15(21)17-10(14(19)20)8-26-13-7-12-9(4-5-24-12)6-11(13)18(22)23/h4-7,10H,8H2,1-3H3,(H,17,21)(H,19,20)/t10-/m0/s1
InChIKeyCRPPVOBEULYOAA-JTQLQIEISA-N
MW382.39 g/mol
LogP3.41
Rot. Bonds6

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid (PubChem CID 166124324) has the molecular formula C16H18N2O7S and a molecular weight of 382.39 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid
PubChem CID166124324
Molecular FormulaC16H18N2O7S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSc1cc2occc2cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H18N2O7S/c1-16(2,3)25-15(21)17-10(14(19)20)8-26-13-7-12-9(4-5-24-12)6-11(13)18(22)23/h4-7,10H,8H2,1-3H3,(H,17,21)(H,19,20)/t10-/m0/s1
InChIKeyCRPPVOBEULYOAA-JTQLQIEISA-N
XLogP3.41
TPSA131.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid with MolForge

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
3-(5-bromo-4-methoxycarbonyl-2-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174204038
(2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164874384
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
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitro-2-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 167996371
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate
CID 58604713
3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175163390
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320
(2S)-3-(5-formyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87571962

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid (CID 166124324) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CSc1cc2occc2cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid?
The InChIKey is CRPPVOBEULYOAA-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N2O7S/c1-16(2,3)25-15(21)17-10(14(19)20)8-26-13-7-12-9(4-5-24-12)6-11(13)18(22)23/h4-7,10H,8H2,1-3H3,(H,17,21)(H,19,20)/t10-/m0/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid has a molecular weight of 382.39 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 166124324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).