(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid

C13H20N4O5 — CID 119364109

IUPAC(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C13H20N4O5/c1-8(2)5-10(11(18)19)15-12(20)13(3,4)16-7-9(6-14-16)17(21)22/h6-8,10H,5H2,1-4H3,(H,15,20)(H,18,19)/t10-/m1/s1
InChIKeyIVIYUSPKTVDRIN-SNVBAGLBSA-N
MW312.33 g/mol
LogP1.14
Rot. Bonds7

About (2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid

(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid (PubChem CID 119364109) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid
PubChem CID119364109
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C13H20N4O5/c1-8(2)5-10(11(18)19)15-12(20)13(3,4)16-7-9(6-14-16)17(21)22/h6-8,10H,5H2,1-4H3,(H,15,20)(H,18,19)/t10-/m1/s1
InChIKeyIVIYUSPKTVDRIN-SNVBAGLBSA-N
XLogP1.14
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.14
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

(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416
2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697796
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 61137766
N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 95156216
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
1-ethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402613
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19571772
2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243227
2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid
CID 119351884
(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 54990888

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid (CID 119364109) is (2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid is CC(C)C[C@@H](NC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid?
The InChIKey is IVIYUSPKTVDRIN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-8(2)5-10(11(18)19)15-12(20)13(3,4)16-7-9(6-14-16)17(21)22/h6-8,10H,5H2,1-4H3,(H,15,20)(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid?
(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid has a molecular weight of 312.33 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 119364109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).