(2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid

C32H64N4O2S2 — CID 102087999

IUPAC(2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid
SMILESCCCCCCCCCCCCNC(=S)NCCCC[C@H](NC(=S)NCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C32H64N4O2S2/c1-3-5-7-9-11-13-15-17-19-22-26-33-31(39)34-28-24-21-25-29(30(37)38)36-32(40)35-27-23-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,37,38)(H2,33,34,39)(H2,35,36,40)/t29-/m0/s1
InChIKeyNSJMAEFOVKEHDZ-LJAQVGFWSA-N
MW601.02 g/mol
LogP8.38
Rot. Bonds29

About (2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid

(2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid (PubChem CID 102087999) has the molecular formula C32H64N4O2S2 and a molecular weight of 601.02 g/mol. Its IUPAC name is (2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid
PubChem CID102087999
Molecular FormulaC32H64N4O2S2
Molecular Weight601.02 g/mol
Exact Mass600.45
IUPAC Name(2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid
SMILESCCCCCCCCCCCCNC(=S)NCCCC[C@H](NC(=S)NCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C32H64N4O2S2/c1-3-5-7-9-11-13-15-17-19-22-26-33-31(39)34-28-24-21-25-29(30(37)38)36-32(40)35-27-23-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,37,38)(H2,33,34,39)(H2,35,36,40)/t29-/m0/s1
InChIKeyNSJMAEFOVKEHDZ-LJAQVGFWSA-N
XLogP8.38
TPSA85.42 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.02
LogP ≤ 58.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
2-(pentylamino)octanoic acid
CID 129188286
2-acetamidotetracosanoic acid
CID 13224380
(2R)-2-[(2-chloroacetyl)amino]dodecanoic acid
CID 10541619
1-butyl-3-heptylthiourea
CID 19650868
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
1-decyl-3-propan-2-ylthiourea
CID 17268723
2-methyl-N-nonyldecanamide
CID 141429494
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
1-butyl-3-heptan-2-ylthiourea
CID 19650957
2-(propylamino)tetradecanoic acid
CID 54527307

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid?
The IUPAC name of (2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid (CID 102087999) is (2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid.
What is the SMILES notation for (2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid?
The canonical SMILES for (2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid is CCCCCCCCCCCCNC(=S)NCCCC[C@H](NC(=S)NCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid?
The InChIKey is NSJMAEFOVKEHDZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H64N4O2S2/c1-3-5-7-9-11-13-15-17-19-22-26-33-31(39)34-28-24-21-25-29(30(37)38)36-32(40)35-27-23-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,37,38)(H2,33,34,39)(H2,35,36,40)/t29-/m0/s1.
What are the key properties of (2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid?
(2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid has a molecular weight of 601.02 g/mol, XLogP of 8.38, 29 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid is sourced from PubChem (CID 102087999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).