methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate

C17H22N2O4 — CID 60613351

IUPACmethyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)CCCNC(=O)C1CC1)c1ccccc1
InChIInChI=1S/C17H22N2O4/c1-23-17(22)15(12-6-3-2-4-7-12)19-14(20)8-5-11-18-16(21)13-9-10-13/h2-4,6-7,13,15H,5,8-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyXUQZGXNBFXPJAZ-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.32
Rot. Bonds8

About methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate

methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate (PubChem CID 60613351) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate
PubChem CID60613351
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)CCCNC(=O)C1CC1)c1ccccc1
InChIInChI=1S/C17H22N2O4/c1-23-17(22)15(12-6-3-2-4-7-12)19-14(20)8-5-11-18-16(21)13-9-10-13/h2-4,6-7,13,15H,5,8-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyXUQZGXNBFXPJAZ-UHFFFAOYSA-N
XLogP1.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119219157
N-[4-[[(S)-[(1R,2R)-2-methylcyclopropyl]-phenylmethyl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 97214050
N-[4-[[(R)-[(1R,2R)-2-methylcyclopropyl]-phenylmethyl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 99846342
methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride
CID 119280894
methyl 2-(5-aminohexanoylamino)-2-phenylacetate
CID 82851192
methyl 2-phenyl-2-[3-(propan-2-ylamino)propanoylamino]acetate
CID 62111192
methyl (2R)-2-[(4-oxo-4-phenylbutanoyl)amino]-2-phenylacetate
CID 95288517
2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid
CID 119224160
(2R)-2-[4-(cyclopropanecarbonylamino)butanoylamino]propanoic acid
CID 119244617
2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid
CID 119113414
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
N-[4-oxo-4-[[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]amino]butyl]cyclopropanecarboxamide
CID 55749883

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate?
The IUPAC name of methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate (CID 60613351) is methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate is COC(=O)C(NC(=O)CCCNC(=O)C1CC1)c1ccccc1.
What is the InChIKey of methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate?
The InChIKey is XUQZGXNBFXPJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-23-17(22)15(12-6-3-2-4-7-12)19-14(20)8-5-11-18-16(21)13-9-10-13/h2-4,6-7,13,15H,5,8-11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate?
methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate has a molecular weight of 318.37 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyclopropanecarbonylamino)butanoylamino]-2-phenylacetate is sourced from PubChem (CID 60613351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).