3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid

C11H15BrN2O4S — CID 106109943

IUPAC3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N(C)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C11H15BrN2O4S/c1-14(5-8-3-7(12)6-19-8)11(17)13-4-9(18-2)10(15)16/h3,6,9H,4-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyOQMFNAQUNZOKHG-UHFFFAOYSA-N
MW351.22 g/mol
LogP1.75
Rot. Bonds6

About 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid

3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid (PubChem CID 106109943) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
PubChem CID106109943
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Name3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N(C)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C11H15BrN2O4S/c1-14(5-8-3-7(12)6-19-8)11(17)13-4-9(18-2)10(15)16/h3,6,9H,4-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyOQMFNAQUNZOKHG-UHFFFAOYSA-N
XLogP1.75
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid with MolForge

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Related Compounds

(2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid
CID 114007343
2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65220827
3-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
CID 114144624
3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methoxy-N-methylpropanamide
CID 106112087
(2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 78976487
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 54984478
3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 114144716
2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid
CID 81156334
1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea
CID 47236407
5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82848749
1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 47247496
2-methoxy-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid
CID 106109727

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid (CID 106109943) is 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid is COC(CNC(=O)N(C)Cc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid?
The InChIKey is OQMFNAQUNZOKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-14(5-8-3-7(12)6-19-8)11(17)13-4-9(18-2)10(15)16/h3,6,9H,4-5H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid?
3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid has a molecular weight of 351.22 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106109943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).