ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate

C9H16ClNO3S — CID 12781048

IUPACethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)NC(=O)CCl
InChIInChI=1S/C9H16ClNO3S/c1-3-14-9(13)7(4-5-15-2)11-8(12)6-10/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyHNDUWDRTMUKVEN-UHFFFAOYSA-N
MW253.75 g/mol
LogP1.03
Rot. Bonds7

About ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate

ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate (PubChem CID 12781048) has the molecular formula C9H16ClNO3S and a molecular weight of 253.75 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
PubChem CID12781048
Molecular FormulaC9H16ClNO3S
Molecular Weight253.75 g/mol
Exact Mass253.05
IUPAC Nameethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)NC(=O)CCl
InChIInChI=1S/C9H16ClNO3S/c1-3-14-9(13)7(4-5-15-2)11-8(12)6-10/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyHNDUWDRTMUKVEN-UHFFFAOYSA-N
XLogP1.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 141251552
ethyl 2-[(2-chloroacetyl)amino]pentanoate
CID 176548507
diethyl 2-[(2-chloroacetyl)amino]butanedioate
CID 78069321
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate
CID 19785904
ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
CID 22827167
propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384
ethyl 2-(cyclopropylamino)-4-methylsulfanylbutanoate
CID 60812555
ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate
CID 54890480
(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152551
methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
CID 102001330
ethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate
CID 110189660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate (CID 12781048) is ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate is CCOC(=O)C(CCSC)NC(=O)CCl.
What is the InChIKey of ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is HNDUWDRTMUKVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3S/c1-3-14-9(13)7(4-5-15-2)11-8(12)6-10/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate?
ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 253.75 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 12781048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).