methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate

C15H19N3O7 — CID 67796922

IUPACmethyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)CNC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C15H19N3O7/c1-3-25-13(19)9-16-15(21)17-12(14(20)24-2)8-10-4-6-11(7-5-10)18(22)23/h4-7,12H,3,8-9H2,1-2H3,(H2,16,17,21)/t12-/m0/s1
InChIKeyXHRVGCJHVPEXKI-LBPRGKRZSA-N
MW353.33 g/mol
LogP0.54
Rot. Bonds8

About methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate

methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate (PubChem CID 67796922) has the molecular formula C15H19N3O7 and a molecular weight of 353.33 g/mol. Its IUPAC name is methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate
PubChem CID67796922
Molecular FormulaC15H19N3O7
Molecular Weight353.33 g/mol
Exact Mass353.12
IUPAC Namemethyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)CNC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C15H19N3O7/c1-3-25-13(19)9-16-15(21)17-12(14(20)24-2)8-10-4-6-11(7-5-10)18(22)23/h4-7,12H,3,8-9H2,1-2H3,(H2,16,17,21)/t12-/m0/s1
InChIKeyXHRVGCJHVPEXKI-LBPRGKRZSA-N
XLogP0.54
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 18406045
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate
CID 159022172
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate
CID 91011363
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate (CID 67796922) is methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate is CCOC(=O)CNC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate?
The InChIKey is XHRVGCJHVPEXKI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3O7/c1-3-25-13(19)9-16-15(21)17-12(14(20)24-2)8-10-4-6-11(7-5-10)18(22)23/h4-7,12H,3,8-9H2,1-2H3,(H2,16,17,21)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate?
methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate has a molecular weight of 353.33 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 67796922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).