(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid

C10H13BrN2O3S — CID 103994680

IUPAC(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid
SMILESC[C@@H](NC(=O)NCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H13BrN2O3S/c1-6(9(14)15)13-10(16)12-5-4-7-2-3-8(11)17-7/h2-3,6H,4-5H2,1H3,(H,14,15)(H2,12,13,16)/t6-/m1/s1
InChIKeyJWVHANRDMILKAD-ZCFIWIBFSA-N
MW321.20 g/mol
LogP1.83
Rot. Bonds5

About (2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid

(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 103994680) has the molecular formula C10H13BrN2O3S and a molecular weight of 321.20 g/mol. Its IUPAC name is (2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid
PubChem CID103994680
Molecular FormulaC10H13BrN2O3S
Molecular Weight321.20 g/mol
Exact Mass319.98
IUPAC Name(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid
SMILESC[C@@H](NC(=O)NCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H13BrN2O3S/c1-6(9(14)15)13-10(16)12-5-4-7-2-3-8(11)17-7/h2-3,6H,4-5H2,1H3,(H,14,15)(H2,12,13,16)/t6-/m1/s1
InChIKeyJWVHANRDMILKAD-ZCFIWIBFSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 51.83
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
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-N-[(2R)-butan-2-yl]propanamide
CID 95764593
(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 113363086
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid
CID 106040443
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
CID 106040463
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]-4-methylpentanamide
CID 86918398
N-[2-(5-bromothiophen-2-yl)ethyl]-2,2-diphenylacetamide
CID 17415290
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]butanamide
CID 103808340
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 106040447

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of (2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid (CID 103994680) is (2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid is C[C@@H](NC(=O)NCCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of (2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is JWVHANRDMILKAD-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H13BrN2O3S/c1-6(9(14)15)13-10(16)12-5-4-7-2-3-8(11)17-7/h2-3,6H,4-5H2,1H3,(H,14,15)(H2,12,13,16)/t6-/m1/s1.
What are the key properties of (2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid?
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 321.20 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 103994680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).