3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid

C13H18N2O3S — CID 61197167

IUPAC3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1cccs1)C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C13H18N2O3S/c1-14(9-11-3-2-8-19-11)13(18)15(10-4-5-10)7-6-12(16)17/h2-3,8,10H,4-7,9H2,1H3,(H,16,17)
InChIKeyKCGTYZVIGCADPN-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.24
Rot. Bonds6

About 3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid

3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid (PubChem CID 61197167) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
PubChem CID61197167
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1cccs1)C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C13H18N2O3S/c1-14(9-11-3-2-8-19-11)13(18)15(10-4-5-10)7-6-12(16)17/h2-3,8,10H,4-7,9H2,1H3,(H,16,17)
InChIKeyKCGTYZVIGCADPN-UHFFFAOYSA-N
XLogP2.24
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl-[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61437782
3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]-ethylamino]propanoic acid
CID 61449309
4-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 61448812
3-[cyclopropyl-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 61199412
2-[carboxymethyl-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]acetic acid
CID 63647136
4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197339
3-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 61448892
5-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 43527721
3-[ethyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 79487712
4-[cyclopropyl(thiophen-2-ylmethyl)amino]pentanehydrazide
CID 63577701
2-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid
CID 79272195
3-tert-butyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)urea
CID 113224633

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid (CID 61197167) is 3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid is CN(Cc1cccs1)C(=O)N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid?
The InChIKey is KCGTYZVIGCADPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-14(9-11-3-2-8-19-11)13(18)15(10-4-5-10)7-6-12(16)17/h2-3,8,10H,4-7,9H2,1H3,(H,16,17).
What are the key properties of 3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid?
3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[methyl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 61197167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).