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

C11H15ClN2O4S — CID 114144624

IUPAC3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N(C)Cc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C11H15ClN2O4S/c1-14(6-7-3-4-9(12)19-7)11(17)13-5-8(18-2)10(15)16/h3-4,8H,5-6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyAYQXVCMWIUQZIU-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.64
Rot. Bonds6

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

3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid (PubChem CID 114144624) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is 3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
PubChem CID114144624
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N(C)Cc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C11H15ClN2O4S/c1-14(6-7-3-4-9(12)19-7)11(17)13-5-8(18-2)10(15)16/h3-4,8H,5-6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyAYQXVCMWIUQZIU-UHFFFAOYSA-N
XLogP1.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 81069269
3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
CID 106109943
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61439670
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]pentanedioic acid
CID 61439625
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methoxy-N-methylpropanamide
CID 81083115
4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61440000
3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 114144716
N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136
5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82849068

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid (CID 114144624) is 3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid is COC(CNC(=O)N(C)Cc1ccc(Cl)s1)C(=O)O.
What is the InChIKey of 3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid?
The InChIKey is AYQXVCMWIUQZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-14(6-7-3-4-9(12)19-7)11(17)13-5-8(18-2)10(15)16/h3-4,8H,5-6H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid?
3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid has a molecular weight of 306.77 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid is sourced from PubChem (CID 114144624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).