tert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate

C23H40N2O5 — CID 14819209

IUPACtert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate
SMILESCCCCCC1CC(N[C@@H](C)C(=O)N(CC(=O)OC(C)(C)C)C2CCCC2)C(=O)O1
InChIInChI=1S/C23H40N2O5/c1-6-7-8-13-18-14-19(22(28)29-18)24-16(2)21(27)25(17-11-9-10-12-17)15-20(26)30-23(3,4)5/h16-19,24H,6-15H2,1-5H3/t16-,18?,19?/m0/s1
InChIKeyGEECXBOXLNPKSO-IVMQYODDSA-N
MW424.58 g/mol
LogP3.34
Rot. Bonds10

About tert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate

tert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate (PubChem CID 14819209) has the molecular formula C23H40N2O5 and a molecular weight of 424.58 g/mol. Its IUPAC name is tert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate
PubChem CID14819209
Molecular FormulaC23H40N2O5
Molecular Weight424.58 g/mol
Exact Mass424.29
IUPAC Nametert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate
SMILESCCCCCC1CC(N[C@@H](C)C(=O)N(CC(=O)OC(C)(C)C)C2CCCC2)C(=O)O1
InChIInChI=1S/C23H40N2O5/c1-6-7-8-13-18-14-19(22(28)29-18)24-16(2)21(27)25(17-11-9-10-12-17)15-20(26)30-23(3,4)5/h16-19,24H,6-15H2,1-5H3/t16-,18?,19?/m0/s1
InChIKeyGEECXBOXLNPKSO-IVMQYODDSA-N
XLogP3.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate (CID 14819209) is tert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate is CCCCCC1CC(N[C@@H](C)C(=O)N(CC(=O)OC(C)(C)C)C2CCCC2)C(=O)O1.
What is the InChIKey of tert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate?
The InChIKey is GEECXBOXLNPKSO-IVMQYODDSA-N. The full InChI is InChI=1S/C23H40N2O5/c1-6-7-8-13-18-14-19(22(28)29-18)24-16(2)21(27)25(17-11-9-10-12-17)15-20(26)30-23(3,4)5/h16-19,24H,6-15H2,1-5H3/t16-,18?,19?/m0/s1.
What are the key properties of tert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate?
tert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate has a molecular weight of 424.58 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[cyclopentyl-[(2S)-2-[(2-oxo-5-pentyloxolan-3-yl)amino]propanoyl]amino]acetate is sourced from PubChem (CID 14819209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).