tert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate

C27H42N2O3 — CID 91581791

IUPACtert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate
SMILESCC(C)CNN(C(=O)CCC1CCCC1)[C@@H](CC=Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H42N2O3/c1-21(2)20-28-29(25(30)19-18-23-14-9-10-15-23)24(26(31)32-27(3,4)5)17-11-16-22-12-7-6-8-13-22/h6-8,11-13,16,21,23-24,28H,9-10,14-15,17-20H2,1-5H3/t24-/m0/s1
InChIKeyOJZOPDXHXFODIY-DEOSSOPVSA-N
MW442.64 g/mol
LogP5.76
Rot. Bonds11

About tert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate

tert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate (PubChem CID 91581791) has the molecular formula C27H42N2O3 and a molecular weight of 442.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate
PubChem CID91581791
Molecular FormulaC27H42N2O3
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC Nametert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate
SMILESCC(C)CNN(C(=O)CCC1CCCC1)[C@@H](CC=Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H42N2O3/c1-21(2)20-28-29(25(30)19-18-23-14-9-10-15-23)24(26(31)32-27(3,4)5)17-11-16-22-12-7-6-8-13-22/h6-8,11-13,16,21,23-24,28H,9-10,14-15,17-20H2,1-5H3/t24-/m0/s1
InChIKeyOJZOPDXHXFODIY-DEOSSOPVSA-N
XLogP5.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate
CID 174427841
(2S)-2-[[[(2R)-2-aminopropanoyl]-(2-methylpropyl)amino]-(3-cyclobutylpropanoyl)amino]-N-hydroxy-5-phenylpent-4-enamide
CID 90733333
tert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate
CID 91078487
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
(2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
CID 90737365
tert-butyl 2-[3-cyclopentylpropanoyl-(morpholine-4-carbonylamino)amino]-4-oxobutanoate
CID 87783412
(2S)-2-[3-cyclopentylpropanoyl(phenylmethoxycarbonylamino)amino]-4-oxobutanoic acid
CID 141117139
tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate
CID 91254744
(2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
CID 91307182
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate
CID 11812406
1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate
CID 139755556
(2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide
CID 90961848

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate?
The IUPAC name of tert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate (CID 91581791) is tert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate?
The canonical SMILES for tert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate is CC(C)CNN(C(=O)CCC1CCCC1)[C@@H](CC=Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate?
The InChIKey is OJZOPDXHXFODIY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H42N2O3/c1-21(2)20-28-29(25(30)19-18-23-14-9-10-15-23)24(26(31)32-27(3,4)5)17-11-16-22-12-7-6-8-13-22/h6-8,11-13,16,21,23-24,28H,9-10,14-15,17-20H2,1-5H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate?
tert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate has a molecular weight of 442.64 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate is sourced from PubChem (CID 91581791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).