(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid

C12H16BrNO3S — CID 119368217

IUPAC(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C12H16BrNO3S/c1-7(2)11(12(16)17)14-10(15)4-3-9-5-8(13)6-18-9/h5-7,11H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyNODLFVYVVJDTMV-LLVKDONJSA-N
MW334.24 g/mol
LogP2.67
Rot. Bonds6

About (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid

(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid (PubChem CID 119368217) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid
PubChem CID119368217
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C12H16BrNO3S/c1-7(2)11(12(16)17)14-10(15)4-3-9-5-8(13)6-18-9/h5-7,11H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1
InChIKeyNODLFVYVVJDTMV-LLVKDONJSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid
CID 119188027
3-(4-bromothiophen-2-yl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 131963103
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366912
2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119252765
3-methyl-2-(3-thiophen-3-ylpropanoylamino)butanoic acid
CID 119169875
3-(4-bromothiophen-2-yl)-N'-methylpropanehydrazide
CID 116846376
3-(4-bromothiophen-2-yl)-N-[1-(4-ethoxyphenyl)ethyl]propanamide
CID 86897384
N-(3-aminobutyl)-3-(4-bromothiophen-2-yl)propanamide;hydrochloride
CID 119499711
(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 119360477
3-(4-bromothiophen-2-yl)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]propanamide
CID 124890247
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid (CID 119368217) is (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CCc1cc(Br)cs1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is NODLFVYVVJDTMV-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-7(2)11(12(16)17)14-10(15)4-3-9-5-8(13)6-18-9/h5-7,11H,3-4H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid?
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 334.24 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119368217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).