(2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid

C19H35N3O3S — CID 88593036

IUPAC(2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)N(N=C=S)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C19H35N3O3S/c1-2-3-4-5-6-7-8-9-10-14-18(23)22(21-16-26)17(19(24)25)13-11-12-15-20/h17H,2-15,20H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyGTRZGTRIAZFLOL-KRWDZBQOSA-N
MW385.57 g/mol
LogP4.34
Rot. Bonds17

About (2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid

(2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid (PubChem CID 88593036) has the molecular formula C19H35N3O3S and a molecular weight of 385.57 g/mol. Its IUPAC name is (2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid
PubChem CID88593036
Molecular FormulaC19H35N3O3S
Molecular Weight385.57 g/mol
Exact Mass385.24
IUPAC Name(2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)N(N=C=S)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C19H35N3O3S/c1-2-3-4-5-6-7-8-9-10-14-18(23)22(21-16-26)17(19(24)25)13-11-12-15-20/h17H,2-15,20H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyGTRZGTRIAZFLOL-KRWDZBQOSA-N
XLogP4.34
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid
CID 89123917
(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid;hydrochloride
CID 89123916
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047
(2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine
CID 87345820
2-(dimethylamino)pentanoic acid;dodecan-1-amine
CID 172752605
CID 158112465
CID 158112465
N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide
CID 139816414
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
(2S)-6-amino-2-[di(propan-2-yl)amino]hexanoic acid
CID 150108342

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid (CID 88593036) is (2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid is CCCCCCCCCCCC(=O)N(N=C=S)[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid?
The InChIKey is GTRZGTRIAZFLOL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H35N3O3S/c1-2-3-4-5-6-7-8-9-10-14-18(23)22(21-16-26)17(19(24)25)13-11-12-15-20/h17H,2-15,20H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid?
(2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid has a molecular weight of 385.57 g/mol, XLogP of 4.34, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid is sourced from PubChem (CID 88593036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).