(2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid

C13H16N2O6 — CID 146167579

IUPAC(2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid
SMILESCCOC(=O)c1ccc(C(C[C@H](N)C(=O)O)[N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O6/c1-2-21-13(18)9-5-3-8(4-6-9)11(15(19)20)7-10(14)12(16)17/h3-6,10-11H,2,7,14H2,1H3,(H,16,17)/t10-,11?/m0/s1
InChIKeyGQEVZVNRGPEGQU-VUWPPUDQSA-N
MW296.28 g/mol
LogP0.98
Rot. Bonds7

About (2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid

(2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid (PubChem CID 146167579) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid
PubChem CID146167579
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name(2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid
SMILESCCOC(=O)c1ccc(C(C[C@H](N)C(=O)O)[N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O6/c1-2-21-13(18)9-5-3-8(4-6-9)11(15(19)20)7-10(14)12(16)17/h3-6,10-11H,2,7,14H2,1H3,(H,16,17)/t10-,11?/m0/s1
InChIKeyGQEVZVNRGPEGQU-VUWPPUDQSA-N
XLogP0.98
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.98
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

ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508
ethyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14425758
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-(1-bromopropyl)benzoate
CID 145000592
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(1-hydroxybutyl)benzoate
CID 67981039
ethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate
CID 87384501
ethyl 4-(1-aminohexyl)benzoate
CID 57209566
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid (CID 146167579) is (2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid is CCOC(=O)c1ccc(C(C[C@H](N)C(=O)O)[N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid?
The InChIKey is GQEVZVNRGPEGQU-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-2-21-13(18)9-5-3-8(4-6-9)11(15(19)20)7-10(14)12(16)17/h3-6,10-11H,2,7,14H2,1H3,(H,16,17)/t10-,11?/m0/s1.
What are the key properties of (2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid?
(2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid has a molecular weight of 296.28 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(4-ethoxycarbonylphenyl)-4-nitrobutanoic acid is sourced from PubChem (CID 146167579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).