(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid

C11H14N2O4 — CID 177432789

IUPAC(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
SMILESCC(C)(C(=O)O)[C@H](N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-11(2,10(14)15)9(12)7-3-5-8(6-4-7)13(16)17/h3-6,9H,12H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyXJYWNAJQTPECRR-SECBINFHSA-N
MW238.24 g/mol
LogP1.71
Rot. Bonds4

About (3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid

(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid (PubChem CID 177432789) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
PubChem CID177432789
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
SMILESCC(C)(C(=O)O)[C@H](N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-11(2,10(14)15)9(12)7-3-5-8(6-4-7)13(16)17/h3-6,9H,12H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyXJYWNAJQTPECRR-SECBINFHSA-N
XLogP1.71
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.71
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

(3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride
CID 53487734
2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol
CID 14941347
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190
2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445049
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid
CID 95564429
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
(3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal
CID 129365130
(4-nitrophenyl)-phenylmethanamine
CID 19975165
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
2-methyl-2-[1-(4-nitrophenyl)ethylamino]propanamide
CID 61219970

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of (3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid (CID 177432789) is (3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for (3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for (3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid is CC(C)(C(=O)O)[C@H](N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid?
The InChIKey is XJYWNAJQTPECRR-SECBINFHSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-11(2,10(14)15)9(12)7-3-5-8(6-4-7)13(16)17/h3-6,9H,12H2,1-2H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid?
(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 177432789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).