octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate

C16H31NO4 — CID 20837054

IUPACoctyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
SMILESCCCCCCCCOC(=O)[C@@H](NC(=O)OC)C(C)CC
InChIInChI=1S/C16H31NO4/c1-5-7-8-9-10-11-12-21-15(18)14(13(3)6-2)17-16(19)20-4/h13-14H,5-12H2,1-4H3,(H,17,19)/t13?,14-/m0/s1
InChIKeyZGRKEAFZHKKBRC-KZUDCZAMSA-N
MW301.43 g/mol
LogP3.66
Rot. Bonds11

About octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate

octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate (PubChem CID 20837054) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate.

Molecular Properties

Compound Nameoctyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
PubChem CID20837054
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nameoctyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
SMILESCCCCCCCCOC(=O)[C@@H](NC(=O)OC)C(C)CC
InChIInChI=1S/C16H31NO4/c1-5-7-8-9-10-11-12-21-15(18)14(13(3)6-2)17-16(19)20-4/h13-14H,5-12H2,1-4H3,(H,17,19)/t13?,14-/m0/s1
InChIKeyZGRKEAFZHKKBRC-KZUDCZAMSA-N
XLogP3.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.66
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

hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837053
dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate
CID 91730145
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
decyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424613
heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424610
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225

Frequently Asked Questions

What is the IUPAC name of octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate?
The IUPAC name of octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate (CID 20837054) is octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate.
What is the SMILES notation for octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate?
The canonical SMILES for octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate is CCCCCCCCOC(=O)[C@@H](NC(=O)OC)C(C)CC.
What is the InChIKey of octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate?
The InChIKey is ZGRKEAFZHKKBRC-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H31NO4/c1-5-7-8-9-10-11-12-21-15(18)14(13(3)6-2)17-16(19)20-4/h13-14H,5-12H2,1-4H3,(H,17,19)/t13?,14-/m0/s1.
What are the key properties of octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate?
octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate has a molecular weight of 301.43 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate is sourced from PubChem (CID 20837054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).