methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate

C13H19NO3S — CID 115188071

IUPACmethyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate
SMILESCOC(=O)C(C(=O)N(C)Cc1cccs1)C(C)C
InChIInChI=1S/C13H19NO3S/c1-9(2)11(13(16)17-4)12(15)14(3)8-10-6-5-7-18-10/h5-7,9,11H,8H2,1-4H3
InChIKeyTWNFRZCIHQHZDT-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.15
Rot. Bonds5

About methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate

methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate (PubChem CID 115188071) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate
PubChem CID115188071
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate
SMILESCOC(=O)C(C(=O)N(C)Cc1cccs1)C(C)C
InChIInChI=1S/C13H19NO3S/c1-9(2)11(13(16)17-4)12(15)14(3)8-10-6-5-7-18-10/h5-7,9,11H,8H2,1-4H3
InChIKeyTWNFRZCIHQHZDT-UHFFFAOYSA-N
XLogP2.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 79011600
2-amino-3-methoxy-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 81081754
(2R)-2-acetamido-N,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 7779914
4-methoxy-N-[(2S)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
CID 7997601
methyl 3-methyl-2-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]butanoate
CID 115188077
6-amino-N,2-dimethyl-N-(thiophen-2-ylmethyl)heptanamide
CID 65292813
methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate
CID 115188075
3-ethyl-1-methyl-1-(thiophen-2-ylmethyl)urea
CID 53016484
2-methoxy-N-propan-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 112686946
4-fluoro-N-[(2R)-3-methyl-1-[methyl(thiophen-2-ylmethyl)amino]-1-oxobutan-2-yl]benzamide
CID 38735611
1-methyl-3-propan-2-yl-1-(thiophen-2-ylmethyl)thiourea
CID 115570918
(2R)-2-amino-N-methyl-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 104906974

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate?
The IUPAC name of methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate (CID 115188071) is methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate is COC(=O)C(C(=O)N(C)Cc1cccs1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate?
The InChIKey is TWNFRZCIHQHZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9(2)11(13(16)17-4)12(15)14(3)8-10-6-5-7-18-10/h5-7,9,11H,8H2,1-4H3.
What are the key properties of methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate?
methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate has a molecular weight of 269.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[methyl(thiophen-2-ylmethyl)carbamoyl]butanoate is sourced from PubChem (CID 115188071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).