(4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate

C12H16N2O4 — CID 7016100

IUPAC(4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-8(2)11(13)12(15)18-7-9-3-5-10(6-4-9)14(16)17/h3-6,8,11H,7,13H2,1-2H3/t11-/m0/s1
InChIKeyUSBVDPVTFGLYPZ-NSHDSACASA-N
MW252.27 g/mol
LogP1.62
Rot. Bonds5

About (4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate

(4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 7016100) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate
PubChem CID7016100
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-8(2)11(13)12(15)18-7-9-3-5-10(6-4-9)14(16)17/h3-6,8,11H,7,13H2,1-2H3/t11-/m0/s1
InChIKeyUSBVDPVTFGLYPZ-NSHDSACASA-N
XLogP1.62
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of (4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate (CID 7016100) is (4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for (4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is USBVDPVTFGLYPZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(2)11(13)12(15)18-7-9-3-5-10(6-4-9)14(16)17/h3-6,8,11H,7,13H2,1-2H3/t11-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate?
(4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 252.27 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 7016100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).