2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid

C12H16N2O4 — CID 20532734

IUPAC2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid
SMILESCC(C)C(N)(Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(2)12(13,11(15)16)7-9-5-3-4-6-10(9)14(17)18/h3-6,8H,7,13H2,1-2H3,(H,15,16)
InChIKeyWDRSCYMLCHNAGA-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.58
Rot. Bonds5

About 2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid

2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid (PubChem CID 20532734) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid
PubChem CID20532734
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid
SMILESCC(C)C(N)(Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(2)12(13,11(15)16)7-9-5-3-4-6-10(9)14(17)18/h3-6,8H,7,13H2,1-2H3,(H,15,16)
InChIKeyWDRSCYMLCHNAGA-UHFFFAOYSA-N
XLogP1.58
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid
CID 83147925
2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid
CID 70088085
2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid
CID 84752461
2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 83149549
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
2-methyl-1-(2-nitrophenyl)pentan-2-amine
CID 65020088
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid
CID 101056535
methyl 2-(2-nitrophenyl)acetate
CID 520464
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
(2-nitrophenyl)methylcarbamic acid
CID 18621803
(2-nitrophenyl)methyl carbamate
CID 21490181

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid?
The IUPAC name of 2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid (CID 20532734) is 2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid.
What is the SMILES notation for 2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid?
The canonical SMILES for 2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid is CC(C)C(N)(Cc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid?
The InChIKey is WDRSCYMLCHNAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(2)12(13,11(15)16)7-9-5-3-4-6-10(9)14(17)18/h3-6,8H,7,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid?
2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid is sourced from PubChem (CID 20532734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).