ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate

C9H16N2O5 — CID 15838992

IUPACethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate
SMILESCCOC(=O)[C@@H](NC(=O)C[N+](=O)[O-])C(C)C
InChIInChI=1S/C9H16N2O5/c1-4-16-9(13)8(6(2)3)10-7(12)5-11(14)15/h6,8H,4-5H2,1-3H3,(H,10,12)/t8-/m0/s1
InChIKeyBYFJYSLMRXCAMX-QMMMGPOBSA-N
MW232.24 g/mol
LogP-0.03
Rot. Bonds6

About ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate

ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate (PubChem CID 15838992) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate
PubChem CID15838992
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Nameethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate
SMILESCCOC(=O)[C@@H](NC(=O)C[N+](=O)[O-])C(C)C
InChIInChI=1S/C9H16N2O5/c1-4-16-9(13)8(6(2)3)10-7(12)5-11(14)15/h6,8H,4-5H2,1-3H3,(H,10,12)/t8-/m0/s1
InChIKeyBYFJYSLMRXCAMX-QMMMGPOBSA-N
XLogP-0.03
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-0.03
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

ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate
CID 170194218
ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate
CID 150435965
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate
CID 91709592
ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate
CID 175974322
ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate
CID 135408973
ethyl 2-(butanoylamino)-3-hydroxybutanoate
CID 89093680
ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate
CID 22895023
ethyl 3-methyl-2-[[(Z)-4,4,4-trifluoro-1-methoxy-1-oxobut-2-en-2-yl]amino]butanoate
CID 139712131
ethyl 2-nitramidopropanoate
CID 131858521
butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate
CID 54507441

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate?
The IUPAC name of ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate (CID 15838992) is ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate.
What is the SMILES notation for ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate?
The canonical SMILES for ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate is CCOC(=O)[C@@H](NC(=O)C[N+](=O)[O-])C(C)C.
What is the InChIKey of ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate?
The InChIKey is BYFJYSLMRXCAMX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O5/c1-4-16-9(13)8(6(2)3)10-7(12)5-11(14)15/h6,8H,4-5H2,1-3H3,(H,10,12)/t8-/m0/s1.
What are the key properties of ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate?
ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate has a molecular weight of 232.24 g/mol, XLogP of -0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate is sourced from PubChem (CID 15838992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).