(2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid

C14H16N4O4 — CID 67963022

IUPAC(2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid
SMILESCn1nc([N+](=O)[O-])c(C[C@H](N)C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C14H16N4O4/c1-17-12(7-9-5-3-2-4-6-9)10(8-11(15)14(19)20)13(16-17)18(21)22/h2-6,11H,7-8,15H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyNXPYLZHVKLLGKG-NSHDSACASA-N
MW304.31 g/mol
LogP0.87
Rot. Bonds6

About (2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid

(2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid (PubChem CID 67963022) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid
PubChem CID67963022
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name(2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid
SMILESCn1nc([N+](=O)[O-])c(C[C@H](N)C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C14H16N4O4/c1-17-12(7-9-5-3-2-4-6-9)10(8-11(15)14(19)20)13(16-17)18(21)22/h2-6,11H,7-8,15H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyNXPYLZHVKLLGKG-NSHDSACASA-N
XLogP0.87
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.87
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

2-amino-3-phenylpropanoic acid;nitric acid
CID 54766272
2-amino-3-(2-methylindazol-3-yl)propanoic acid
CID 83440834
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid (CID 67963022) is (2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid is Cn1nc([N+](=O)[O-])c(C[C@H](N)C(=O)O)c1Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid?
The InChIKey is NXPYLZHVKLLGKG-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N4O4/c1-17-12(7-9-5-3-2-4-6-9)10(8-11(15)14(19)20)13(16-17)18(21)22/h2-6,11H,7-8,15H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid?
(2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid has a molecular weight of 304.31 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-benzyl-1-methyl-3-nitropyrazol-4-yl)propanoic acid is sourced from PubChem (CID 67963022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).