butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

C16H21Cl2NO3S — CID 110191651

IUPACbutyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)C(CCSC)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO3S/c1-3-4-8-22-16(21)14(7-9-23-2)19-15(20)11-5-6-12(17)13(18)10-11/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,19,20)
InChIKeyKCKNLSMAMUOHEU-UHFFFAOYSA-N
MW378.32 g/mol
LogP4.19
Rot. Bonds9

About butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 110191651) has the molecular formula C16H21Cl2NO3S and a molecular weight of 378.32 g/mol. Its IUPAC name is butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebutyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID110191651
Molecular FormulaC16H21Cl2NO3S
Molecular Weight378.32 g/mol
Exact Mass377.06
IUPAC Namebutyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)C(CCSC)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO3S/c1-3-4-8-22-16(21)14(7-9-23-2)19-15(20)11-5-6-12(17)13(18)10-11/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,19,20)
InChIKeyKCKNLSMAMUOHEU-UHFFFAOYSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 54.19
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-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379373
butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
CID 20836736
dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 141251552
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 174743272
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
CID 879609
(5-methyl-1,2-oxazol-3-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 8940677
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 110191651) is butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is CCCCOC(=O)C(CCSC)NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is KCKNLSMAMUOHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO3S/c1-3-4-8-22-16(21)14(7-9-23-2)19-15(20)11-5-6-12(17)13(18)10-11/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,19,20).
What are the key properties of butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 378.32 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 110191651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).