2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid

C11H14ClN3O4S — CID 61440287

IUPAC2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C11H14ClN3O4S/c1-15(6-7-2-3-8(12)20-7)11(19)14-4-9(16)13-5-10(17)18/h2-3H,4-6H2,1H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyPETLEFPBALGXHS-UHFFFAOYSA-N
MW319.77 g/mol
LogP0.74
Rot. Bonds6

About 2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid (PubChem CID 61440287) has the molecular formula C11H14ClN3O4S and a molecular weight of 319.77 g/mol. Its IUPAC name is 2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid
PubChem CID61440287
Molecular FormulaC11H14ClN3O4S
Molecular Weight319.77 g/mol
Exact Mass319.04
IUPAC Name2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C11H14ClN3O4S/c1-15(6-7-2-3-8(12)20-7)11(19)14-4-9(16)13-5-10(17)18/h2-3H,4-6H2,1H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyPETLEFPBALGXHS-UHFFFAOYSA-N
XLogP0.74
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61440000
7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid
CID 61440245
3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 81069269
2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid
CID 61414920
3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
CID 114144624
2-[[2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 106039693
N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136
2-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 167865036
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid (CID 61440287) is 2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid is CN(Cc1ccc(Cl)s1)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid?
The InChIKey is PETLEFPBALGXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S/c1-15(6-7-2-3-8(12)20-7)11(19)14-4-9(16)13-5-10(17)18/h2-3H,4-6H2,1H3,(H,13,16)(H,14,19)(H,17,18).
What are the key properties of 2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid has a molecular weight of 319.77 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 61440287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).