pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate

C26H51NO4 — CID 20837436

IUPACpentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
SMILESCCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)NC(=O)OCC(C)C
InChIInChI=1S/C26H51NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-25(28)24(20-22(2)3)27-26(29)31-21-23(4)5/h22-24H,6-21H2,1-5H3,(H,27,29)/t24-/m0/s1
InChIKeyHADDTTHZMSIRBO-DEOSSOPVSA-N
MW441.70 g/mol
LogP7.42
Rot. Bonds20

About pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate

pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate (PubChem CID 20837436) has the molecular formula C26H51NO4 and a molecular weight of 441.70 g/mol. Its IUPAC name is pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namepentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
PubChem CID20837436
Molecular FormulaC26H51NO4
Molecular Weight441.70 g/mol
Exact Mass441.38
IUPAC Namepentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
SMILESCCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)NC(=O)OCC(C)C
InChIInChI=1S/C26H51NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-25(28)24(20-22(2)3)27-26(29)31-21-23(4)5/h22-24H,6-21H2,1-5H3,(H,27,29)/t24-/m0/s1
InChIKeyHADDTTHZMSIRBO-DEOSSOPVSA-N
XLogP7.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837426
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
CID 91731679
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837039
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705
decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
propyl 2-(2-methylpropoxycarbonylamino)hexanoate
CID 91729852
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91727809

Frequently Asked Questions

What is the IUPAC name of pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate?
The IUPAC name of pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate (CID 20837436) is pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate.
What is the SMILES notation for pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate?
The canonical SMILES for pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate is CCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)NC(=O)OCC(C)C.
What is the InChIKey of pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate?
The InChIKey is HADDTTHZMSIRBO-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H51NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-25(28)24(20-22(2)3)27-26(29)31-21-23(4)5/h22-24H,6-21H2,1-5H3,(H,27,29)/t24-/m0/s1.
What are the key properties of pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate?
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate has a molecular weight of 441.70 g/mol, XLogP of 7.42, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate is sourced from PubChem (CID 20837436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).