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

C13H19BrN2O3S — CID 65220827

IUPAC2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)N(C)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C13H19BrN2O3S/c1-8(2)11(12(17)18)5-15-13(19)16(3)6-10-4-9(14)7-20-10/h4,7-8,11H,5-6H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyKUSZPTLYFJRGPJ-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.01
Rot. Bonds6

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

2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid (PubChem CID 65220827) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid
PubChem CID65220827
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)N(C)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C13H19BrN2O3S/c1-8(2)11(12(17)18)5-15-13(19)16(3)6-10-4-9(14)7-20-10/h4,7-8,11H,5-6H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyKUSZPTLYFJRGPJ-UHFFFAOYSA-N
XLogP3.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid
CID 114007343
3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
CID 106109943
(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
5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82848749
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid
CID 81156334
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199
1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea
CID 47236407
1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 47247496
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid (CID 65220827) is 2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)N(C)Cc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid?
The InChIKey is KUSZPTLYFJRGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-8(2)11(12(17)18)5-15-13(19)16(3)6-10-4-9(14)7-20-10/h4,7-8,11H,5-6H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid?
2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid has a molecular weight of 363.28 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).