methyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate

C13H21NO2S — CID 113292625

IUPACmethyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate
SMILESCCC(NC(C)Cc1ccc(C)s1)C(=O)OC
InChIInChI=1S/C13H21NO2S/c1-5-12(13(15)16-4)14-9(2)8-11-7-6-10(3)17-11/h6-7,9,12,14H,5,8H2,1-4H3
InChIKeyADTCTZZRHVZXBM-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.53
Rot. Bonds6

About methyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate

methyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate (PubChem CID 113292625) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is methyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate
PubChem CID113292625
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Namemethyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate
SMILESCCC(NC(C)Cc1ccc(C)s1)C(=O)OC
InChIInChI=1S/C13H21NO2S/c1-5-12(13(15)16-4)14-9(2)8-11-7-6-10(3)17-11/h6-7,9,12,14H,5,8H2,1-4H3
InChIKeyADTCTZZRHVZXBM-UHFFFAOYSA-N
XLogP2.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate
CID 103254230
methyl N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamate
CID 115641171
2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]propane-1,2-diamine
CID 103390068
2-amino-2-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79813438
methyl 2-benzamido-3-(5-methylthiophen-2-yl)propanoate
CID 139762755
(2S)-2-amino-N-[1-(5-methylthiophen-2-yl)propan-2-yl]propanamide;hydrochloride
CID 119330928
(2R)-2-amino-3-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79012678
ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate
CID 64668783
1-(5-methylthiophen-2-yl)propan-2-ol
CID 13111508
2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 77045420
(2R)-2-amino-4-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]pentanamide
CID 104903571
2-methyl-5-(2-methylbutyl)thiophene
CID 88977809

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate?
The IUPAC name of methyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate (CID 113292625) is methyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate.
What is the SMILES notation for methyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate?
The canonical SMILES for methyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate is CCC(NC(C)Cc1ccc(C)s1)C(=O)OC.
What is the InChIKey of methyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate?
The InChIKey is ADTCTZZRHVZXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-12(13(15)16-4)14-9(2)8-11-7-6-10(3)17-11/h6-7,9,12,14H,5,8H2,1-4H3.
What are the key properties of methyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate?
methyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate has a molecular weight of 255.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate is sourced from PubChem (CID 113292625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).