2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane

C12H20N2O4 — CID 143611582

IUPAC2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
SMILESC.CC.NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C9H10N2O4.C2H6.CH4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;1-2;/h1-4,8H,5,10H2,(H,12,13);1-2H3;1H4
InChIKeyNXVHLPBVBQOAGS-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.21
Rot. Bonds4

About 2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane

2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane (PubChem CID 143611582) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane.

Molecular Properties

Compound Name2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
PubChem CID143611582
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
SMILESC.CC.NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C9H10N2O4.C2H6.CH4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;1-2;/h1-4,8H,5,10H2,(H,12,13);1-2H3;1H4
InChIKeyNXVHLPBVBQOAGS-UHFFFAOYSA-N
XLogP2.21
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.21
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

ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole
CID 67515651
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide
CID 129361681
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
CID 11659028
(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639
ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine
CID 144943436
2-amino-3-phenylpropanoic acid;nitric acid
CID 54766272
(2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
CID 164571343
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane?
The IUPAC name of 2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane (CID 143611582) is 2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane.
What is the SMILES notation for 2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane?
The canonical SMILES for 2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane is C.CC.NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane?
The InChIKey is NXVHLPBVBQOAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4.C2H6.CH4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;1-2;/h1-4,8H,5,10H2,(H,12,13);1-2H3;1H4.
What are the key properties of 2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane?
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane has a molecular weight of 256.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane is sourced from PubChem (CID 143611582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).