2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid

C13H19BrN2O3S — CID 79804487

IUPAC2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)N(C)Cc1csc(Br)c1)C(=O)O
InChIInChI=1S/C13H19BrN2O3S/c1-4-13(5-2,11(17)18)15-12(19)16(3)7-9-6-10(14)20-8-9/h6,8H,4-5,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyWHSJJOPIECJBQN-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.30
Rot. Bonds6

About 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid

2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid (PubChem CID 79804487) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid
PubChem CID79804487
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)N(C)Cc1csc(Br)c1)C(=O)O
InChIInChI=1S/C13H19BrN2O3S/c1-4-13(5-2,11(17)18)15-12(19)16(3)7-9-6-10(14)20-8-9/h6,8H,4-5,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyWHSJJOPIECJBQN-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 79804142
1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea
CID 47390277
ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate
CID 47390511
2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid
CID 65221363
(2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107826989
N-[(5-bromothiophen-3-yl)methyl]-N-methylbutanamide
CID 61394592
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285378
1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea
CID 107653640
ethyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 61395355
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylbutanamide
CID 61394474
cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319508
N-[(5-bromothiophen-3-yl)methyl]-N-methylnonanamide
CID 65426149

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid (CID 79804487) is 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)N(C)Cc1csc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid?
The InChIKey is WHSJJOPIECJBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-4-13(5-2,11(17)18)15-12(19)16(3)7-9-6-10(14)20-8-9/h6,8H,4-5,7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid?
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid has a molecular weight of 363.28 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79804487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).