2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid

C14H21BrN2O3S — CID 106040584

IUPAC2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)NCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C14H21BrN2O3S/c1-9(2)7-10(13(18)19)8-17-14(20)16-6-5-11-3-4-12(15)21-11/h3-4,9-10H,5-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyHFIZMHNKRWHLSM-UHFFFAOYSA-N
MW377.30 g/mol
LogP3.10
Rot. Bonds8

About 2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid

2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid (PubChem CID 106040584) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid
PubChem CID106040584
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)NCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C14H21BrN2O3S/c1-9(2)7-10(13(18)19)8-17-14(20)16-6-5-11-3-4-12(15)21-11/h3-4,9-10H,5-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyHFIZMHNKRWHLSM-UHFFFAOYSA-N
XLogP3.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid
CID 106040443
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 103994680
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 113363086
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
N-[2-(5-bromothiophen-2-yl)ethyl]-4-methylpentanamide
CID 86918398
(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
2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
CID 106040463
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]butanamide
CID 103808340
3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid
CID 115256232
N-[2-(5-bromothiophen-2-yl)ethyl]-2,2-diphenylacetamide
CID 17415290

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid (CID 106040584) is 2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)NCCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid?
The InChIKey is HFIZMHNKRWHLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-9(2)7-10(13(18)19)8-17-14(20)16-6-5-11-3-4-12(15)21-11/h3-4,9-10H,5-8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid?
2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid has a molecular weight of 377.30 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 106040584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).