3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid

C17H32N2O2S — CID 169308289

IUPAC3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid
SMILESCCCCCCCCCCCC(C)NC(CN=C=S)C(=O)O
InChIInChI=1S/C17H32N2O2S/c1-3-4-5-6-7-8-9-10-11-12-15(2)19-16(17(20)21)13-18-14-22/h15-16,19H,3-13H2,1-2H3,(H,20,21)
InChIKeyFGOASNPVXFBVQM-UHFFFAOYSA-N
MW328.52 g/mol
LogP4.44
Rot. Bonds15

About 3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid

3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid (PubChem CID 169308289) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is 3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid
PubChem CID169308289
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Name3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid
SMILESCCCCCCCCCCCC(C)NC(CN=C=S)C(=O)O
InChIInChI=1S/C17H32N2O2S/c1-3-4-5-6-7-8-9-10-11-12-15(2)19-16(17(20)21)13-18-14-22/h15-16,19H,3-13H2,1-2H3,(H,20,21)
InChIKeyFGOASNPVXFBVQM-UHFFFAOYSA-N
XLogP4.44
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 54.44
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'}

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Related Compounds

6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid
CID 169308291
(2S)-2-(heptadecan-2-ylamino)pentanedioic acid
CID 121284331
2-(dodecylamino)-6-isothiocyanatohexanoic acid
CID 169308286
2-(nonan-2-ylamino)propanoic acid
CID 61499682
6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid
CID 169290786
heptane;2-methylheptadecanoic acid
CID 175511035
2-(pentan-2-ylamino)hexanoic acid
CID 103231809
ethyl 2-(heptan-2-ylamino)butanoate
CID 64668767
2-methyloctanoic acid chloride
CID 86745562
N-tetradecan-2-yltetradecan-2-amine
CID 20841578
2-(propan-2-ylamino)heptanoic acid
CID 43754297
2-(4-hydroxybutan-2-ylamino)hexanoic acid
CID 103262235

Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid?
The IUPAC name of 3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid (CID 169308289) is 3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid?
The canonical SMILES for 3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid is CCCCCCCCCCCC(C)NC(CN=C=S)C(=O)O.
What is the InChIKey of 3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid?
The InChIKey is FGOASNPVXFBVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2S/c1-3-4-5-6-7-8-9-10-11-12-15(2)19-16(17(20)21)13-18-14-22/h15-16,19H,3-13H2,1-2H3,(H,20,21).
What are the key properties of 3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid?
3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid has a molecular weight of 328.52 g/mol, XLogP of 4.44, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid is sourced from PubChem (CID 169308289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).