octyl (2S)-2-acetamido-4-methylpentanoate

C16H31NO3 — CID 176909899

IUPACoctyl (2S)-2-acetamido-4-methylpentanoate
SMILESCCCCCCCCOC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C16H31NO3/c1-5-6-7-8-9-10-11-20-16(19)15(12-13(2)3)17-14(4)18/h13,15H,5-12H2,1-4H3,(H,17,18)/t15-/m0/s1
InChIKeyMQTPTOVAQUBWTR-HNNXBMFYSA-N
MW285.43 g/mol
LogP3.44
Rot. Bonds11

About octyl (2S)-2-acetamido-4-methylpentanoate

octyl (2S)-2-acetamido-4-methylpentanoate (PubChem CID 176909899) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is octyl (2S)-2-acetamido-4-methylpentanoate.

Molecular Properties

Compound Nameoctyl (2S)-2-acetamido-4-methylpentanoate
PubChem CID176909899
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Nameoctyl (2S)-2-acetamido-4-methylpentanoate
SMILESCCCCCCCCOC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C16H31NO3/c1-5-6-7-8-9-10-11-20-16(19)15(12-13(2)3)17-14(4)18/h13,15H,5-12H2,1-4H3,(H,17,18)/t15-/m0/s1
InChIKeyMQTPTOVAQUBWTR-HNNXBMFYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
dodecyl (2R)-2-acetamido-3-selanylpropanoate
CID 154057509
octyl 2-acetamido-3-sulfanylpropanoate
CID 75292998
nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91727809
heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
CID 91731679
octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 139812042
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 559813
hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 91736790
heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
CID 91740733
pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate
CID 91710762

Frequently Asked Questions

What is the IUPAC name of octyl (2S)-2-acetamido-4-methylpentanoate?
The IUPAC name of octyl (2S)-2-acetamido-4-methylpentanoate (CID 176909899) is octyl (2S)-2-acetamido-4-methylpentanoate.
What is the SMILES notation for octyl (2S)-2-acetamido-4-methylpentanoate?
The canonical SMILES for octyl (2S)-2-acetamido-4-methylpentanoate is CCCCCCCCOC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of octyl (2S)-2-acetamido-4-methylpentanoate?
The InChIKey is MQTPTOVAQUBWTR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-5-6-7-8-9-10-11-20-16(19)15(12-13(2)3)17-14(4)18/h13,15H,5-12H2,1-4H3,(H,17,18)/t15-/m0/s1.
What are the key properties of octyl (2S)-2-acetamido-4-methylpentanoate?
octyl (2S)-2-acetamido-4-methylpentanoate has a molecular weight of 285.43 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S)-2-acetamido-4-methylpentanoate is sourced from PubChem (CID 176909899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).