6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid

C20H38N2O2S — CID 169308291

IUPAC6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid
SMILESCCCCCCCCCCCC(C)NC(CCCCN=C=S)C(=O)O
InChIInChI=1S/C20H38N2O2S/c1-3-4-5-6-7-8-9-10-11-14-18(2)22-19(20(23)24)15-12-13-16-21-17-25/h18-19,22H,3-16H2,1-2H3,(H,23,24)
InChIKeyKFMRDCJKSORIAB-UHFFFAOYSA-N
MW370.60 g/mol
LogP5.61
Rot. Bonds18

About 6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid

6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid (PubChem CID 169308291) has the molecular formula C20H38N2O2S and a molecular weight of 370.60 g/mol. Its IUPAC name is 6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid
PubChem CID169308291
Molecular FormulaC20H38N2O2S
Molecular Weight370.60 g/mol
Exact Mass370.27
IUPAC Name6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid
SMILESCCCCCCCCCCCC(C)NC(CCCCN=C=S)C(=O)O
InChIInChI=1S/C20H38N2O2S/c1-3-4-5-6-7-8-9-10-11-14-18(2)22-19(20(23)24)15-12-13-16-21-17-25/h18-19,22H,3-16H2,1-2H3,(H,23,24)
InChIKeyKFMRDCJKSORIAB-UHFFFAOYSA-N
XLogP5.61
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.60
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid
CID 169308289
2-(dodecylamino)-6-isothiocyanatohexanoic acid
CID 169308286
6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid
CID 169290786
(2S)-2-(heptadecan-2-ylamino)pentanedioic acid
CID 121284331
2-(pentan-2-ylamino)hexanoic acid
CID 103231809
2-(propan-2-ylamino)heptanoic acid
CID 43754297
heptane;2-methylheptadecanoic acid
CID 175511035
2-(4-hydroxybutan-2-ylamino)hexanoic acid
CID 103262235
3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid
CID 158013950
2-(nonan-2-ylamino)propanoic acid
CID 61499682
2-methyloctanoic acid chloride
CID 86745562
methanol;2-methylheptanoic acid
CID 174821979

Frequently Asked Questions

What is the IUPAC name of 6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid?
The IUPAC name of 6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid (CID 169308291) is 6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid.
What is the SMILES notation for 6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid?
The canonical SMILES for 6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid is CCCCCCCCCCCC(C)NC(CCCCN=C=S)C(=O)O.
What is the InChIKey of 6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid?
The InChIKey is KFMRDCJKSORIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O2S/c1-3-4-5-6-7-8-9-10-11-14-18(2)22-19(20(23)24)15-12-13-16-21-17-25/h18-19,22H,3-16H2,1-2H3,(H,23,24).
What are the key properties of 6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid?
6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid has a molecular weight of 370.60 g/mol, XLogP of 5.61, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid is sourced from PubChem (CID 169308291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).