5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate

C17H28N3O4- — CID 22319388

IUPAC5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate
SMILESCCCn1cnc(CC(CCCNC(=O)OC(C)(C)C)C(=O)[O-])c1
InChIInChI=1S/C17H29N3O4/c1-5-9-20-11-14(19-12-20)10-13(15(21)22)7-6-8-18-16(23)24-17(2,3)4/h11-13H,5-10H2,1-4H3,(H,18,23)(H,21,22)/p-1
InChIKeyRSBLYDDDDLUCLE-UHFFFAOYSA-M
MW338.43 g/mol
LogP1.51
Rot. Bonds9

About 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate

5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate (PubChem CID 22319388) has the molecular formula C17H28N3O4- and a molecular weight of 338.43 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate
PubChem CID22319388
Molecular FormulaC17H28N3O4-
Molecular Weight338.43 g/mol
Exact Mass338.21
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate
SMILESCCCn1cnc(CC(CCCNC(=O)OC(C)(C)C)C(=O)[O-])c1
InChIInChI=1S/C17H29N3O4/c1-5-9-20-11-14(19-12-20)10-13(15(21)22)7-6-8-18-16(23)24-17(2,3)4/h11-13H,5-10H2,1-4H3,(H,18,23)(H,21,22)/p-1
InChIKeyRSBLYDDDDLUCLE-UHFFFAOYSA-M
XLogP1.51
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 71222838
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-propyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pentanoate
CID 20872853
(2R)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010585
tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate
CID 131724444
tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate
CID 54407634
tert-butyl 4-[8-[(1-methoxy-1-oxoheptan-2-yl)carbamoyl]-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3,6-dioxododecyl]imidazole-1-carboxylate
CID 162223864
tert-butyl N-[2-(1-phenacylimidazol-4-yl)ethyl]carbamate
CID 11438898
tert-butyl N-(4-imidazo[4,5-b]pyridin-3-ylbutyl)carbamate
CID 23562613
tert-butyl N-(4-dimethylsilyl-4-sulfanylbutyl)carbamate
CID 157236536
2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
CID 53464264
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-1-carboxylate
CID 819122

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate (CID 22319388) is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate is CCCn1cnc(CC(CCCNC(=O)OC(C)(C)C)C(=O)[O-])c1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate?
The InChIKey is RSBLYDDDDLUCLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H29N3O4/c1-5-9-20-11-14(19-12-20)10-13(15(21)22)7-6-8-18-16(23)24-17(2,3)4/h11-13H,5-10H2,1-4H3,(H,18,23)(H,21,22)/p-1.
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate?
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate has a molecular weight of 338.43 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-propylimidazol-4-yl)methyl]pentanoate is sourced from PubChem (CID 22319388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).