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

C26H50ClNO4 — CID 91735657

IUPACpentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)N(C)C(=O)OCCCCl
InChIInChI=1S/C26H50ClNO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-25(29)24(22-23(2)3)28(4)26(30)32-21-18-19-27/h23-24H,5-22H2,1-4H3/t24-/m0/s1
InChIKeyCVXVYIQGEFUALZ-DEOSSOPVSA-N
MW476.14 g/mol
LogP7.73
Rot. Bonds21

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

pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate (PubChem CID 91735657) has the molecular formula C26H50ClNO4 and a molecular weight of 476.14 g/mol. Its IUPAC name is pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namepentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate
PubChem CID91735657
Molecular FormulaC26H50ClNO4
Molecular Weight476.14 g/mol
Exact Mass475.34
IUPAC Namepentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)N(C)C(=O)OCCCCl
InChIInChI=1S/C26H50ClNO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-25(29)24(22-23(2)3)28(4)26(30)32-21-18-19-27/h23-24H,5-22H2,1-4H3/t24-/m0/s1
InChIKeyCVXVYIQGEFUALZ-DEOSSOPVSA-N
XLogP7.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.14
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate
CID 91729750
heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate
CID 91733898
nonyl 2-[2-methoxyethoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91733215
hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727204
pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91732236
butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 87389517
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727216

Frequently Asked Questions

What is the IUPAC name of pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate?
The IUPAC name of pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate (CID 91735657) is pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate.
What is the SMILES notation for pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate?
The canonical SMILES for pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate is CCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)N(C)C(=O)OCCCCl.
What is the InChIKey of pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate?
The InChIKey is CVXVYIQGEFUALZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H50ClNO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-25(29)24(22-23(2)3)28(4)26(30)32-21-18-19-27/h23-24H,5-22H2,1-4H3/t24-/m0/s1.
What are the key properties of pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate?
pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate has a molecular weight of 476.14 g/mol, XLogP of 7.73, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate is sourced from PubChem (CID 91735657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).