(2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid

C11H16N4O5 — CID 120686079

IUPAC(2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1nn(C)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H16N4O5/c1-4-6(2)8(11(17)18)12-10(16)9-7(15(19)20)5-14(3)13-9/h5-6,8H,4H2,1-3H3,(H,12,16)(H,17,18)/t6-,8-/m0/s1
InChIKeyOVTJOKKOHOCVSP-XPUUQOCRSA-N
MW284.27 g/mol
LogP0.56
Rot. Bonds6

About (2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid

(2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid (PubChem CID 120686079) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid
PubChem CID120686079
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name(2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1nn(C)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H16N4O5/c1-4-6(2)8(11(17)18)12-10(16)9-7(15(19)20)5-14(3)13-9/h5-6,8H,4H2,1-3H3,(H,12,16)(H,17,18)/t6-,8-/m0/s1
InChIKeyOVTJOKKOHOCVSP-XPUUQOCRSA-N
XLogP0.56
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
CID 19263922
1-methyl-4-nitro-N-propylpyrazole-3-carboxamide
CID 4592977
2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]acetic acid
CID 1204533
(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 61173781
3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
CID 120684284
3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
CID 65461208
1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide
CID 75395693
N-butyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 3945848
N-butan-2-yl-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263063
2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43639679
3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid
CID 43356517
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
CID 19263859

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid (CID 120686079) is (2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1nn(C)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid?
The InChIKey is OVTJOKKOHOCVSP-XPUUQOCRSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-4-6(2)8(11(17)18)12-10(16)9-7(15(19)20)5-14(3)13-9/h5-6,8H,4H2,1-3H3,(H,12,16)(H,17,18)/t6-,8-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid?
(2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid has a molecular weight of 284.27 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 120686079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).