2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid

C14H24N2O3S — CID 106431110

IUPAC2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid
SMILESC#CCSCCNC(=O)NC(C)CCCC(C)C(=O)O
InChIInChI=1S/C14H24N2O3S/c1-4-9-20-10-8-15-14(19)16-12(3)7-5-6-11(2)13(17)18/h1,11-12H,5-10H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyOBWSDVWAVLFQJL-UHFFFAOYSA-N
MW300.42 g/mol
LogP1.93
Rot. Bonds10

About 2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid

2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid (PubChem CID 106431110) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid
PubChem CID106431110
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid
SMILESC#CCSCCNC(=O)NC(C)CCCC(C)C(=O)O
InChIInChI=1S/C14H24N2O3S/c1-4-9-20-10-8-15-14(19)16-12(3)7-5-6-11(2)13(17)18/h1,11-12H,5-10H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyOBWSDVWAVLFQJL-UHFFFAOYSA-N
XLogP1.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid
CID 106430987
(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid
CID 106431171
3-methoxy-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431055
2-cyclopropyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)acetic acid
CID 106431238
2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 106431208
2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid
CID 65287573
2-methyl-3-(methylamino)-N-(2-prop-2-ynylsulfanylethyl)propanamide
CID 106427911
3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853
2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid
CID 79271455
2-[methyl(2-prop-2-ynylsulfanylethylcarbamoyl)amino]butanoic acid
CID 106430930
2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 80540549

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid?
The IUPAC name of 2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid (CID 106431110) is 2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid.
What is the SMILES notation for 2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid?
The canonical SMILES for 2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid is C#CCSCCNC(=O)NC(C)CCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid?
The InChIKey is OBWSDVWAVLFQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-4-9-20-10-8-15-14(19)16-12(3)7-5-6-11(2)13(17)18/h1,11-12H,5-10H2,2-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid?
2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid has a molecular weight of 300.42 g/mol, XLogP of 1.93, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid is sourced from PubChem (CID 106431110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).