2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid

C13H19NO2S — CID 65054956

IUPAC2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid
SMILESCc1ccsc1C(C)N(CC(=O)O)CC1CC1
InChIInChI=1S/C13H19NO2S/c1-9-5-6-17-13(9)10(2)14(8-12(15)16)7-11-3-4-11/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyPGEFDVQJECJRPA-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.91
Rot. Bonds6

About 2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid

2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid (PubChem CID 65054956) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid
PubChem CID65054956
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid
SMILESCc1ccsc1C(C)N(CC(=O)O)CC1CC1
InChIInChI=1S/C13H19NO2S/c1-9-5-6-17-13(9)10(2)14(8-12(15)16)7-11-3-4-11/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyPGEFDVQJECJRPA-UHFFFAOYSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-methylthiophen-2-yl)ethyl-propylamino]acetic acid
CID 65064699
2-[1-(4-chlorophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 65055047
2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 65054657
3-[ethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]-2-methylpropanoic acid
CID 65060825
2-[cyclopropylmethyl-[1-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid
CID 65055145
2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 65054651
2-[cyclopropylmethyl-[cyclopropyl(thiophen-2-yl)methyl]amino]acetic acid
CID 65054553
2-[1-(1-benzofuran-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 65055146
2-[1-(4-bromophenyl)propan-2-yl-(cyclopropylmethyl)amino]acetic acid
CID 114081564
3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid
CID 171877069
2-[cyclopropylmethyl-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]amino]acetic acid
CID 61475859
3-(dimethylamino)-3-(3-methylthiophen-2-yl)propanoic acid
CID 64526594

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid (CID 65054956) is 2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid is Cc1ccsc1C(C)N(CC(=O)O)CC1CC1.
What is the InChIKey of 2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid?
The InChIKey is PGEFDVQJECJRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-5-6-17-13(9)10(2)14(8-12(15)16)7-11-3-4-11/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid?
2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid has a molecular weight of 253.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 65054956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).