5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid

C14H22N2O3S — CID 104686823

IUPAC5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid
SMILESCCc1ccsc1CNC(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-3-11-6-8-20-12(11)9-16-14(19)15-7-4-5-10(2)13(17)18/h6,8,10H,3-5,7,9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyYJZVESKHFHAVON-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.61
Rot. Bonds8

About 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid

5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid (PubChem CID 104686823) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid
PubChem CID104686823
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid
SMILESCCc1ccsc1CNC(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-3-11-6-8-20-12(11)9-16-14(19)15-7-4-5-10(2)13(17)18/h6,8,10H,3-5,7,9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyYJZVESKHFHAVON-UHFFFAOYSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
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

5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 106900476
1-ethyl-3-[(3-ethylthiophen-2-yl)methyl]urea
CID 115686537
5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid
CID 82848106
(2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107828411
2-methyl-5-(1,3-thiazol-2-ylcarbamoylamino)pentanoic acid
CID 104686066
2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 104686194
2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
4-[(3-ethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80539115
2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid
CID 104686244
propan-2-yl N-[(3-ethylthiophen-2-yl)methyl]carbamate
CID 116656798
2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 80540659
(2R)-2-amino-N-[(3-ethylthiophen-2-yl)methyl]pentanamide
CID 103797879

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid (CID 104686823) is 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid is CCc1ccsc1CNC(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid?
The InChIKey is YJZVESKHFHAVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-11-6-8-20-12(11)9-16-14(19)15-7-4-5-10(2)13(17)18/h6,8,10H,3-5,7,9H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid?
5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 104686823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).