pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate

C27H49NO4 — CID 91732236

IUPACpentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate
SMILESC#CCCOC(=O)N(C)[C@@H](CC(C)C)C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C27H49NO4/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-31-26(29)25(23-24(3)4)28(5)27(30)32-21-9-7-2/h2,24-25H,6,8-23H2,1,3-5H3/t25-/m0/s1
InChIKeyVDFWGJUZAMXMLI-VWLOTQADSA-N
MW451.69 g/mol
LogP7.13
Rot. Bonds20

About pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate

pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate (PubChem CID 91732236) has the molecular formula C27H49NO4 and a molecular weight of 451.69 g/mol. Its IUPAC name is pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namepentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate
PubChem CID91732236
Molecular FormulaC27H49NO4
Molecular Weight451.69 g/mol
Exact Mass451.37
IUPAC Namepentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate
SMILESC#CCCOC(=O)N(C)[C@@H](CC(C)C)C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C27H49NO4/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-31-26(29)25(23-24(3)4)28(5)27(30)32-21-9-7-2/h2,24-25H,6,8-23H2,1,3-5H3/t25-/m0/s1
InChIKeyVDFWGJUZAMXMLI-VWLOTQADSA-N
XLogP7.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.69
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate
CID 91729750
nonyl 2-[2-methoxyethoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91733215
pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91735657
heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate
CID 91733898
butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 87389517
pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate
CID 91716793
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697

Frequently Asked Questions

What is the IUPAC name of pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate?
The IUPAC name of pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate (CID 91732236) is pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate.
What is the SMILES notation for pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate?
The canonical SMILES for pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate is C#CCCOC(=O)N(C)[C@@H](CC(C)C)C(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate?
The InChIKey is VDFWGJUZAMXMLI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H49NO4/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-31-26(29)25(23-24(3)4)28(5)27(30)32-21-9-7-2/h2,24-25H,6,8-23H2,1,3-5H3/t25-/m0/s1.
What are the key properties of pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate?
pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate has a molecular weight of 451.69 g/mol, XLogP of 7.13, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate is sourced from PubChem (CID 91732236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).