(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid

C13H15N3O8 — CID 121003968

IUPAC(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid
SMILESCC(C)(C)OC(=O)N(c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C13H15N3O8/c1-13(2,3)24-12(19)14(10(11(17)18)16(22)23)8-4-6-9(7-5-8)15(20)21/h4-7,10H,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeySKJBLDZRYDROAE-JTQLQIEISA-N
MW341.28 g/mol
LogP2.02
Rot. Bonds5

About (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid

(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid (PubChem CID 121003968) has the molecular formula C13H15N3O8 and a molecular weight of 341.28 g/mol. Its IUPAC name is (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid.

Molecular Properties

Compound Name(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid
PubChem CID121003968
Molecular FormulaC13H15N3O8
Molecular Weight341.28 g/mol
Exact Mass341.09
IUPAC Name(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid
SMILESCC(C)(C)OC(=O)N(c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C13H15N3O8/c1-13(2,3)24-12(19)14(10(11(17)18)16(22)23)8-4-6-9(7-5-8)15(20)21/h4-7,10H,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeySKJBLDZRYDROAE-JTQLQIEISA-N
XLogP2.02
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate
CID 10450911
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate
CID 25146806
2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445049
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
tert-butyl N-methyl-N-[(2S)-1-[(4-nitrophenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 165340610
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate
CID 16736004
(2S)-2-amino-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]amino]-4-oxobutanoic acid
CID 88704855
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid
CID 71501169
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 25232734
methyl N-tert-butyl-N-(4-nitrophenyl)carbamate
CID 121230079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid?
The IUPAC name of (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid (CID 121003968) is (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid.
What is the SMILES notation for (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid?
The canonical SMILES for (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid is CC(C)(C)OC(=O)N(c1ccc([N+](=O)[O-])cc1)[C@H](C(=O)O)[N+](=O)[O-].
What is the InChIKey of (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid?
The InChIKey is SKJBLDZRYDROAE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O8/c1-13(2,3)24-12(19)14(10(11(17)18)16(22)23)8-4-6-9(7-5-8)15(20)21/h4-7,10H,1-3H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid?
(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid has a molecular weight of 341.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid is sourced from PubChem (CID 121003968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).