hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C18H26ClNO3S — CID 110191746

IUPAChexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCCCCCCOC(=O)[C@H](CCSC)NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H26ClNO3S/c1-3-4-5-8-12-23-18(22)16(11-13-24-2)20-17(21)14-9-6-7-10-15(14)19/h6-7,9-10,16H,3-5,8,11-13H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeySXOZNTHEQXBOSW-INIZCTEOSA-N
MW371.93 g/mol
LogP4.32
Rot. Bonds11

About hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 110191746) has the molecular formula C18H26ClNO3S and a molecular weight of 371.93 g/mol. Its IUPAC name is hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namehexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID110191746
Molecular FormulaC18H26ClNO3S
Molecular Weight371.93 g/mol
Exact Mass371.13
IUPAC Namehexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCCCCCCOC(=O)[C@H](CCSC)NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H26ClNO3S/c1-3-4-5-8-12-23-18(22)16(11-13-24-2)20-17(21)14-9-6-7-10-15(14)19/h6-7,9-10,16H,3-5,8,11-13H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeySXOZNTHEQXBOSW-INIZCTEOSA-N
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 54.32
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

2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55335128
octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 20837400
heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 20836974
butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191651
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 8014028
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322328
dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 141251552
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322430
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 5126985
octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91723917

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 110191746) is hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CCCCCCOC(=O)[C@H](CCSC)NC(=O)c1ccccc1Cl.
What is the InChIKey of hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is SXOZNTHEQXBOSW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26ClNO3S/c1-3-4-5-8-12-23-18(22)16(11-13-24-2)20-17(21)14-9-6-7-10-15(14)19/h6-7,9-10,16H,3-5,8,11-13H2,1-2H3,(H,20,21)/t16-/m0/s1.
What are the key properties of hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 371.93 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 110191746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).