5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

C17H25NO4 — CID 22006392

IUPAC5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)N(CCCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(21)18(12-8-7-11-15(19)20)13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,19,20)
InChIKeyUVAQGRVFTWCJLD-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.68
Rot. Bonds7

About 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (PubChem CID 22006392) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
PubChem CID22006392
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)N(CCCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(21)18(12-8-7-11-15(19)20)13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,19,20)
InChIKeyUVAQGRVFTWCJLD-UHFFFAOYSA-N
XLogP3.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate
CID 59035591
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
CID 22006341
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 165471507
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The IUPAC name of 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (CID 22006392) is 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is CC(C)(C)OC(=O)N(CCCCC(=O)O)Cc1ccccc1.
What is the InChIKey of 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The InChIKey is UVAQGRVFTWCJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-16(21)18(12-8-7-11-15(19)20)13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,19,20).
What are the key properties of 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid has a molecular weight of 307.39 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is sourced from PubChem (CID 22006392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).