2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid

C13H20N2O3S — CID 104686244

IUPAC2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid
SMILESCC(CCCNC(=O)NC(C)c1cccs1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-9(12(16)17)5-3-7-14-13(18)15-10(2)11-6-4-8-19-11/h4,6,8-10H,3,5,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeySLEFWWFRTSVYEO-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.61
Rot. Bonds7

About 2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid

2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid (PubChem CID 104686244) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid
PubChem CID104686244
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid
SMILESCC(CCCNC(=O)NC(C)c1cccs1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-9(12(16)17)5-3-7-14-13(18)15-10(2)11-6-4-8-19-11/h4,6,8-10H,3,5,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeySLEFWWFRTSVYEO-UHFFFAOYSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-3-(1-thiophen-2-ylethylcarbamoylamino)propanoic acid
CID 107838444
2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid
CID 104686435
5-[1-(2-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 104686419
2-methyl-5-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]pentanoic acid
CID 104686399
5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 104686420
2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid
CID 104682695
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853
(2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
CID 104909910
1-[3-(3-methylphenoxy)propyl]-3-[(1R)-1-thiophen-2-ylethyl]urea
CID 36974850
2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 113278870
2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
(2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
CID 61199612

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid?
The IUPAC name of 2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid (CID 104686244) is 2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid is CC(CCCNC(=O)NC(C)c1cccs1)C(=O)O.
What is the InChIKey of 2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid?
The InChIKey is SLEFWWFRTSVYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9(12(16)17)5-3-7-14-13(18)15-10(2)11-6-4-8-19-11/h4,6,8-10H,3,5,7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid?
2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 104686244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).