3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid

C13H19ClN2O3S — CID 81069269

IUPAC3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(C)Cc1ccc(Cl)s1)CC(=O)O
InChIInChI=1S/C13H19ClN2O3S/c1-3-9(6-12(17)18)7-15-13(19)16(2)8-10-4-5-11(14)20-10/h4-5,9H,3,6-8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyZLSPDVWYNSAOHZ-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.04
Rot. Bonds7

About 3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid

3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid (PubChem CID 81069269) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
PubChem CID81069269
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N(C)Cc1ccc(Cl)s1)CC(=O)O
InChIInChI=1S/C13H19ClN2O3S/c1-3-9(6-12(17)18)7-15-13(19)16(2)8-10-4-5-11(14)20-10/h4-5,9H,3,6-8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyZLSPDVWYNSAOHZ-UHFFFAOYSA-N
XLogP3.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid with MolForge

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Related Compounds

3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069024
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
CID 114144624
3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 106040031
2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid
CID 61440287
7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid
CID 61440245
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61439670
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid
CID 61439625
5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82849068
3-[[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]methyl]pentanoic acid
CID 81066467
4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61440000
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
CID 115220002

Frequently Asked Questions

What is the IUPAC name of 3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid (CID 81069269) is 3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid is CCC(CNC(=O)N(C)Cc1ccc(Cl)s1)CC(=O)O.
What is the InChIKey of 3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid?
The InChIKey is ZLSPDVWYNSAOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-3-9(6-12(17)18)7-15-13(19)16(2)8-10-4-5-11(14)20-10/h4-5,9H,3,6-8H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid?
3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid has a molecular weight of 318.83 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81069269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).