2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid

C14H20BrNO3S — CID 119252765

IUPAC2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)CCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C14H20BrNO3S/c1-9(2)5-10(14(18)19)7-16-13(17)4-3-12-6-11(15)8-20-12/h6,8-10H,3-5,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyREEIOFYVWHJZJX-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.31
Rot. Bonds8

About 2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid

2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid (PubChem CID 119252765) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
PubChem CID119252765
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)CCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C14H20BrNO3S/c1-9(2)5-10(14(18)19)7-16-13(17)4-3-12-6-11(15)8-20-12/h6,8-10H,3-5,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyREEIOFYVWHJZJX-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(4-chlorothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253210
2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid
CID 119188027
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid
CID 119368217
4-methyl-2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]pentanoic acid
CID 119252885
N-(3-aminobutyl)-3-(4-bromothiophen-2-yl)propanamide;hydrochloride
CID 119499711
N-(3-amino-2-methylpropyl)-4-(4-bromothiophen-2-yl)butanamide
CID 115271782
3-(4-bromothiophen-2-yl)-N'-methylpropanehydrazide
CID 116846376
2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253241
4-methyl-2-[[3-(thiophene-3-carbonylamino)propanoylamino]methyl]pentanoic acid
CID 119252831
3-(4-bromothiophen-2-yl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 131963103
2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253559

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid (CID 119252765) is 2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)CCc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid?
The InChIKey is REEIOFYVWHJZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-9(2)5-10(14(18)19)7-16-13(17)4-3-12-6-11(15)8-20-12/h6,8-10H,3-5,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid?
2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid has a molecular weight of 362.29 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119252765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).