methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate

C14H18ClNO3S — CID 43404111

IUPACmethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CSc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19-3)16-12(17)8-20-11-6-4-10(15)5-7-11/h4-7,9,13H,8H2,1-3H3,(H,16,17)
InChIKeyDVTWZXGSYUWOND-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.75
Rot. Bonds6

About methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate

methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate (PubChem CID 43404111) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate
PubChem CID43404111
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Namemethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CSc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19-3)16-12(17)8-20-11-6-4-10(15)5-7-11/h4-7,9,13H,8H2,1-3H3,(H,16,17)
InChIKeyDVTWZXGSYUWOND-UHFFFAOYSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43406395
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
CID 16625987
methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 61031463
N-[(2S)-butan-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 722549
N-butan-2-yl-2-(4-chlorophenyl)sulfanylacetamide
CID 3139102
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680171
methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 9290283
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26882671
2-(4-chlorophenyl)sulfanyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26882670
2-(4-chlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390409
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 43091873
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307159

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate (CID 43404111) is methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)CSc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate?
The InChIKey is DVTWZXGSYUWOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19-3)16-12(17)8-20-11-6-4-10(15)5-7-11/h4-7,9,13H,8H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate has a molecular weight of 315.82 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 43404111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).