ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate

C12H18N2O4 — CID 142012617

IUPACethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
SMILESCC.COC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O4.C2H6/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;1-2/h2-5,9H,6,11H2,1H3;1-2H3/t9-;/m0./s1
InChIKeyCBRHNPNAAUZINP-FVGYRXGTSA-N
MW254.29 g/mol
LogP1.66
Rot. Bonds4

About ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate

ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate (PubChem CID 142012617) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
PubChem CID142012617
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nameethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
SMILESCC.COC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O4.C2H6/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;1-2/h2-5,9H,6,11H2,1H3;1-2H3/t9-;/m0./s1
InChIKeyCBRHNPNAAUZINP-FVGYRXGTSA-N
XLogP1.66
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.66
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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Related Compounds

methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine
CID 144943436
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate
CID 169444744
methyl 2-amino-4-methyl-3-[(4-nitrophenyl)methyl]pentanoate
CID 151975198
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate (CID 142012617) is ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate is CC.COC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate?
The InChIKey is CBRHNPNAAUZINP-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H12N2O4.C2H6/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;1-2/h2-5,9H,6,11H2,1H3;1-2H3/t9-;/m0./s1.
What are the key properties of ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate?
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate has a molecular weight of 254.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 142012617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).