(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid

C11H15BrN2O3S — CID 113363086

IUPAC(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)NCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C11H15BrN2O3S/c1-2-8(10(15)16)14-11(17)13-6-5-7-3-4-9(12)18-7/h3-4,8H,2,5-6H2,1H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1
InChIKeyBOGFQBLKKKZZCH-QMMMGPOBSA-N
MW335.22 g/mol
LogP2.22
Rot. Bonds6

About (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid

(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 113363086) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid
PubChem CID113363086
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Name(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)NCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C11H15BrN2O3S/c1-2-8(10(15)16)14-11(17)13-6-5-7-3-4-9(12)18-7/h3-4,8H,2,5-6H2,1H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1
InChIKeyBOGFQBLKKKZZCH-QMMMGPOBSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 106040638
2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
CID 106040463
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 103994680
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid
CID 106040443
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-N-[(2R)-butan-2-yl]propanamide
CID 95764593
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]butanamide;hydrochloride
CID 119276581
3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid
CID 115256232
2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid
CID 106040584
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
N-[2-(5-bromothiophen-2-yl)ethyl]-2,2-diphenylacetamide
CID 17415290
N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide
CID 114139154

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid (CID 113363086) is (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid is CC[C@H](NC(=O)NCCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is BOGFQBLKKKZZCH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-2-8(10(15)16)14-11(17)13-6-5-7-3-4-9(12)18-7/h3-4,8H,2,5-6H2,1H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid?
(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 335.22 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 113363086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).