methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate

C12H16ClNO3S — CID 62728678

IUPACmethyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C(C)CCl)c1cccs1
InChIInChI=1S/C12H16ClNO3S/c1-8(7-13)12(16)14-9(6-11(15)17-2)10-4-3-5-18-10/h3-5,8-9H,6-7H2,1-2H3,(H,14,16)
InChIKeyFDMFJUHTKQECRD-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.34
Rot. Bonds6

About methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate

methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate (PubChem CID 62728678) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
PubChem CID62728678
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Namemethyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C(C)CCl)c1cccs1
InChIInChI=1S/C12H16ClNO3S/c1-8(7-13)12(16)14-9(6-11(15)17-2)10-4-3-5-18-10/h3-5,8-9H,6-7H2,1-2H3,(H,14,16)
InChIKeyFDMFJUHTKQECRD-UHFFFAOYSA-N
XLogP2.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.34
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

methyl 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoate
CID 62852003
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
CID 62855580
methyl 3-[2-(2-chlorophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
CID 134043484
methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
CID 46538767
methyl 3-(3-methylpentan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 43724906
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
CID 112723868
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 104684115
methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate (CID 62728678) is methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)C(C)CCl)c1cccs1.
What is the InChIKey of methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate?
The InChIKey is FDMFJUHTKQECRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-8(7-13)12(16)14-9(6-11(15)17-2)10-4-3-5-18-10/h3-5,8-9H,6-7H2,1-2H3,(H,14,16).
What are the key properties of methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate?
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate has a molecular weight of 289.78 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 62728678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).