methyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate

C20H28N2O5 — CID 77484275

IUPACmethyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate
SMILESCCC(C(=O)NC(Cc1ccccc1)C(=O)OC)C1CCCCC1[N+](=O)[O-]
InChIInChI=1S/C20H28N2O5/c1-3-15(16-11-7-8-12-18(16)22(25)26)19(23)21-17(20(24)27-2)13-14-9-5-4-6-10-14/h4-6,9-10,15-18H,3,7-8,11-13H2,1-2H3,(H,21,23)
InChIKeyBXDLEGZSWNVJFM-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.75
Rot. Bonds8

About methyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate

methyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate (PubChem CID 77484275) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is methyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate
PubChem CID77484275
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Namemethyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate
SMILESCCC(C(=O)NC(Cc1ccccc1)C(=O)OC)C1CCCCC1[N+](=O)[O-]
InChIInChI=1S/C20H28N2O5/c1-3-15(16-11-7-8-12-18(16)22(25)26)19(23)21-17(20(24)27-2)13-14-9-5-4-6-10-14/h4-6,9-10,15-18H,3,7-8,11-13H2,1-2H3,(H,21,23)
InChIKeyBXDLEGZSWNVJFM-UHFFFAOYSA-N
XLogP2.75
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.75
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

benzyl (2S)-2-[(1S,2R)-2-nitrocyclopentyl]-3-phenylpropanoate
CID 135017103
methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate
CID 90665321
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] cyclohexanecarboxylate
CID 9017205
CID 88626910
CID 88626910
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 44725016
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 45049943
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate (CID 77484275) is methyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate is CCC(C(=O)NC(Cc1ccccc1)C(=O)OC)C1CCCCC1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate?
The InChIKey is BXDLEGZSWNVJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-3-15(16-11-7-8-12-18(16)22(25)26)19(23)21-17(20(24)27-2)13-14-9-5-4-6-10-14/h4-6,9-10,15-18H,3,7-8,11-13H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate?
methyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate has a molecular weight of 376.45 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 77484275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).