(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid

C17H23N3O8 — CID 175359466

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid
SMILESCC(NC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C17H23N3O8/c1-9(10-5-13-14(27-8-26-13)6-12(10)20(24)25)18-7-11(15(21)22)19-16(23)28-17(2,3)4/h5-6,9,11,18H,7-8H2,1-4H3,(H,19,23)(H,21,22)/t9?,11-/m0/s1
InChIKeyJRVXKZYTHJCIML-UMJHXOGRSA-N
MW397.38 g/mol
LogP1.95
Rot. Bonds7

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid (PubChem CID 175359466) has the molecular formula C17H23N3O8 and a molecular weight of 397.38 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid
PubChem CID175359466
Molecular FormulaC17H23N3O8
Molecular Weight397.38 g/mol
Exact Mass397.15
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid
SMILESCC(NC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C17H23N3O8/c1-9(10-5-13-14(27-8-26-13)6-12(10)20(24)25)18-7-11(15(21)22)19-16(23)28-17(2,3)4/h5-6,9,11,18H,7-8H2,1-4H3,(H,19,23)(H,21,22)/t9?,11-/m0/s1
InChIKeyJRVXKZYTHJCIML-UMJHXOGRSA-N
XLogP1.95
TPSA149.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid
CID 175359467
3-(6-chloro-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880346
3-(2,5-difluoro-4-nitroanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68903254
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320
3-(5-tert-butyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881294
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
methyl (3S)-3-amino-2,2-dimethyl-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 171249191
(2S)-3-(5-formyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87571962
3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10572127
3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881288
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid
CID 166124324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid (CID 175359466) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid is CC(NC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid?
The InChIKey is JRVXKZYTHJCIML-UMJHXOGRSA-N. The full InChI is InChI=1S/C17H23N3O8/c1-9(10-5-13-14(27-8-26-13)6-12(10)20(24)25)18-7-11(15(21)22)19-16(23)28-17(2,3)4/h5-6,9,11,18H,7-8H2,1-4H3,(H,19,23)(H,21,22)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid has a molecular weight of 397.38 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylamino]propanoic acid is sourced from PubChem (CID 175359466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).