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

C17H23NO4 — CID 154080815

IUPAC5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
SMILESCC(C)(C)OC(=O)N(CCC=CC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18(12-8-7-11-15(19)20)13-14-9-5-4-6-10-14/h4-7,9-11H,8,12-13H2,1-3H3,(H,19,20)
InChIKeyDUEUYUXIDTXGSC-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.45
Rot. Bonds6

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

5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid (PubChem CID 154080815) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid.

Molecular Properties

Compound Name5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
PubChem CID154080815
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
SMILESCC(C)(C)OC(=O)N(CCC=CC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18(12-8-7-11-15(19)20)13-14-9-5-4-6-10-14/h4-7,9-11H,8,12-13H2,1-3H3,(H,19,20)
InChIKeyDUEUYUXIDTXGSC-UHFFFAOYSA-N
XLogP3.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
CID 18671422
tert-butyl N-benzyl-N-[(E)-5-methoxypent-3-enyl]carbamate
CID 131241133
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 165471507

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid?
The IUPAC name of 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid (CID 154080815) is 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid.
What is the SMILES notation for 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid?
The canonical SMILES for 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid is CC(C)(C)OC(=O)N(CCC=CC(=O)O)Cc1ccccc1.
What is the InChIKey of 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid?
The InChIKey is DUEUYUXIDTXGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18(12-8-7-11-15(19)20)13-14-9-5-4-6-10-14/h4-7,9-11H,8,12-13H2,1-3H3,(H,19,20).
What are the key properties of 5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid?
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.45, 6 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]pent-2-enoic acid is sourced from PubChem (CID 154080815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).