(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid

C10H13BrN2O4S — CID 106040638

IUPAC(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(NCCc1ccc(Br)s1)N[C@@H](CO)C(=O)O
InChIInChI=1S/C10H13BrN2O4S/c11-8-2-1-6(18-8)3-4-12-10(17)13-7(5-14)9(15)16/h1-2,7,14H,3-5H2,(H,15,16)(H2,12,13,17)/t7-/m0/s1
InChIKeyKMLWUBZPMASQOL-ZETCQYMHSA-N
MW337.20 g/mol
LogP0.80
Rot. Bonds6

About (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid (PubChem CID 106040638) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
PubChem CID106040638
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Name(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(NCCc1ccc(Br)s1)N[C@@H](CO)C(=O)O
InChIInChI=1S/C10H13BrN2O4S/c11-8-2-1-6(18-8)3-4-12-10(17)13-7(5-14)9(15)16/h1-2,7,14H,3-5H2,(H,15,16)(H2,12,13,17)/t7-/m0/s1
InChIKeyKMLWUBZPMASQOL-ZETCQYMHSA-N
XLogP0.80
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 113363086
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 103994680
2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
CID 106040463
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
3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid
CID 115256232
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 106040447
2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid
CID 106040584
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 61381103
(2R)-3-hydroxy-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 80756878

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid (CID 106040638) is (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid is O=C(NCCc1ccc(Br)s1)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is KMLWUBZPMASQOL-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c11-8-2-1-6(18-8)3-4-12-10(17)13-7(5-14)9(15)16/h1-2,7,14H,3-5H2,(H,15,16)(H2,12,13,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 337.20 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 106040638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).