octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate

C16H30ClNO4S — CID 91723917

IUPACoctyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
SMILESCCCCCCCCOC(=O)C(CCSC)NC(=O)OCCCl
InChIInChI=1S/C16H30ClNO4S/c1-3-4-5-6-7-8-11-21-15(19)14(9-13-23-2)18-16(20)22-12-10-17/h14H,3-13H2,1-2H3,(H,18,20)
InChIKeyGIQUJICOHKBCDC-UHFFFAOYSA-N
MW367.94 g/mol
LogP3.98
Rot. Bonds14

About octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate

octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate (PubChem CID 91723917) has the molecular formula C16H30ClNO4S and a molecular weight of 367.94 g/mol. Its IUPAC name is octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameoctyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
PubChem CID91723917
Molecular FormulaC16H30ClNO4S
Molecular Weight367.94 g/mol
Exact Mass367.16
IUPAC Nameoctyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
SMILESCCCCCCCCOC(=O)C(CCSC)NC(=O)OCCCl
InChIInChI=1S/C16H30ClNO4S/c1-3-4-5-6-7-8-11-21-15(19)14(9-13-23-2)18-16(20)22-12-10-17/h14H,3-13H2,1-2H3,(H,18,20)
InChIKeyGIQUJICOHKBCDC-UHFFFAOYSA-N
XLogP3.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.94
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

hexyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727224
octyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727226
butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
CID 20836736
dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 141251552
tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91694302
heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
CID 91731679
butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379373
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 6420956
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91694246

Frequently Asked Questions

What is the IUPAC name of octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate?
The IUPAC name of octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate (CID 91723917) is octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate is CCCCCCCCOC(=O)C(CCSC)NC(=O)OCCCl.
What is the InChIKey of octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate?
The InChIKey is GIQUJICOHKBCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30ClNO4S/c1-3-4-5-6-7-8-11-21-15(19)14(9-13-23-2)18-16(20)22-12-10-17/h14H,3-13H2,1-2H3,(H,18,20).
What are the key properties of octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate?
octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate has a molecular weight of 367.94 g/mol, XLogP of 3.98, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 91723917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).