prop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate

C17H29N3O4 — CID 90886596

IUPACprop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@H](CC(C)C)C(=O)NC=CCCCNC(C)=O
InChIInChI=1S/C17H29N3O4/c1-5-11-24-17(23)20-15(12-13(2)3)16(22)19-10-8-6-7-9-18-14(4)21/h5,8,10,13,15H,1,6-7,9,11-12H2,2-4H3,(H,18,21)(H,19,22)(H,20,23)/t15-/m1/s1
InChIKeyNSUIUGXCUMARAF-OAHLLOKOSA-N
MW339.44 g/mol
LogP1.86
Rot. Bonds11

About prop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate

prop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 90886596) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is prop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID90886596
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Nameprop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@H](CC(C)C)C(=O)NC=CCCCNC(C)=O
InChIInChI=1S/C17H29N3O4/c1-5-11-24-17(23)20-15(12-13(2)3)16(22)19-10-8-6-7-9-18-14(4)21/h5,8,10,13,15H,1,6-7,9,11-12H2,2-4H3,(H,18,21)(H,19,22)(H,20,23)/t15-/m1/s1
InChIKeyNSUIUGXCUMARAF-OAHLLOKOSA-N
XLogP1.86
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate (CID 90886596) is prop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate is C=CCOC(=O)N[C@H](CC(C)C)C(=O)NC=CCCCNC(C)=O.
What is the InChIKey of prop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NSUIUGXCUMARAF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-5-11-24-17(23)20-15(12-13(2)3)16(22)19-10-8-6-7-9-18-14(4)21/h5,8,10,13,15H,1,6-7,9,11-12H2,2-4H3,(H,18,21)(H,19,22)(H,20,23)/t15-/m1/s1.
What are the key properties of prop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate?
prop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 339.44 g/mol, XLogP of 1.86, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(2R)-1-(5-acetamidopent-1-enylamino)-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 90886596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).