(2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid

C10H14N4O4 — CID 122050395

IUPAC(2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1ncc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C10H14N4O4/c1-3-6(2)8(9(15)16)13-10-11-4-7(5-12-10)14(17)18/h4-6,8H,3H2,1-2H3,(H,15,16)(H,11,12,13)/t6-,8-/m0/s1
InChIKeyUFKFBOMJUSHIDG-XPUUQOCRSA-N
MW254.25 g/mol
LogP1.30
Rot. Bonds6

About (2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid

(2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid (PubChem CID 122050395) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid
PubChem CID122050395
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name(2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1ncc([N+](=O)[O-])cn1)C(=O)O
InChIInChI=1S/C10H14N4O4/c1-3-6(2)8(9(15)16)13-10-11-4-7(5-12-10)14(17)18/h4-6,8H,3H2,1-2H3,(H,15,16)(H,11,12,13)/t6-,8-/m0/s1
InChIKeyUFKFBOMJUSHIDG-XPUUQOCRSA-N
XLogP1.30
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.30
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-[(5-nitropyrimidin-2-yl)amino]propanamide
CID 61147205
N-(3-methylbutan-2-yl)-5-nitropyrimidin-2-amine
CID 61146099
N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine
CID 133467239
(2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid
CID 122050557
N-(1-methoxy-3-methylbutan-2-yl)-5-nitropyrimidin-2-amine
CID 65048694
5-nitro-N-octan-2-ylpyrimidin-2-amine
CID 54958890
2-(1-methylpyrazol-4-yl)-2-[(5-nitropyrimidin-2-yl)amino]acetic acid
CID 115288537
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538
3-methyl-4-[(5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 66107756
5-nitro-N-octan-4-ylpyrimidin-2-amine
CID 104626135
N-(1-cyclohexylpropyl)-5-nitropyrimidin-2-amine
CID 55069697
(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 61173781

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid (CID 122050395) is (2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid is CC[C@H](C)[C@H](Nc1ncc([N+](=O)[O-])cn1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid?
The InChIKey is UFKFBOMJUSHIDG-XPUUQOCRSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-3-6(2)8(9(15)16)13-10-11-4-7(5-12-10)14(17)18/h4-6,8H,3H2,1-2H3,(H,15,16)(H,11,12,13)/t6-,8-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid?
(2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid has a molecular weight of 254.25 g/mol, XLogP of 1.30, 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-[(5-nitropyrimidin-2-yl)amino]pentanoic acid is sourced from PubChem (CID 122050395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).