3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C24H35N3O5 — CID 143461834

IUPAC3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESC=CCN(C(=O)NCc1ccccc1)N(CC(=O)OCCCC1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O5/c1-5-15-26(22(29)25-17-20-10-7-6-8-11-20)27(23(30)32-24(2,3)4)18-21(28)31-16-9-12-19-13-14-19/h5-8,10-11,19H,1,9,12-18H2,2-4H3,(H,25,29)
InChIKeyWSNYORMGJNLEHO-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.27
Rot. Bonds10

About 3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 143461834) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Name3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID143461834
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Name3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESC=CCN(C(=O)NCc1ccccc1)N(CC(=O)OCCCC1CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O5/c1-5-15-26(22(29)25-17-20-10-7-6-8-11-20)27(23(30)32-24(2,3)4)18-21(28)31-16-9-12-19-13-14-19/h5-8,10-11,19H,1,9,12-18H2,2-4H3,(H,25,29)
InChIKeyWSNYORMGJNLEHO-UHFFFAOYSA-N
XLogP4.27
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(benzylcarbamoylamino)acetate
CID 311007
Ethyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate
CID 10334575
Methyl 2-[[acetamido(benzyl)carbamoyl]amino]acetate
CID 134871129
ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate
CID 134871216
ethyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-4-methylpentanoate
CID 134871261
Methyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate
CID 21030185
Octadecyl 2-[(4-methylphenyl)methylcarbamoylamino]acetate
CID 21307435
Ethyl 2-[[benzyl-(2-ethoxy-2-oxoethyl)carbamoyl]amino]acetate
CID 53741474
Ethyl 2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 57201829
Ethyl 2-[2-(benzylcarbamoyl)-2-methylhydrazinyl]acetate
CID 57428111
Ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate
CID 57428113
Tert-butyl 2-[(benzylcarbamoylamino)-methylamino]acetate
CID 57830947

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of 3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 143461834) is 3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for 3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for 3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is C=CCN(C(=O)NCc1ccccc1)N(CC(=O)OCCCC1CC1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is WSNYORMGJNLEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-5-15-26(22(29)25-17-20-10-7-6-8-11-20)27(23(30)32-24(2,3)4)18-21(28)31-16-9-12-19-13-14-19/h5-8,10-11,19H,1,9,12-18H2,2-4H3,(H,25,29).
What are the key properties of 3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 445.56 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 143461834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).