(2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid

C23H45NO2S — CID 91537464

IUPAC(2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid
SMILESCC(=CCN[C@H](CS)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C23H45NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-24-22(17-27)23(25)26/h15,18-20,22,24,27H,6-14,16-17H2,1-5H3,(H,25,26)/t19?,20?,22-/m1/s1
InChIKeyHDRJJJUPFMZACG-QETWGEEDSA-N
MW399.69 g/mol
LogP6.34
Rot. Bonds17

About (2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid

(2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid (PubChem CID 91537464) has the molecular formula C23H45NO2S and a molecular weight of 399.69 g/mol. Its IUPAC name is (2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid
PubChem CID91537464
Molecular FormulaC23H45NO2S
Molecular Weight399.69 g/mol
Exact Mass399.32
IUPAC Name(2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid
SMILESCC(=CCN[C@H](CS)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C23H45NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-24-22(17-27)23(25)26/h15,18-20,22,24,27H,6-14,16-17H2,1-5H3,(H,25,26)/t19?,20?,22-/m1/s1
InChIKeyHDRJJJUPFMZACG-QETWGEEDSA-N
XLogP6.34
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.69
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
CID 135232003
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid
CID 52938613
methyl 4,8,12,16-tetramethylheptadec-3-enoate
CID 86672626
(E)-2,2,5,9,13-pentamethyltetradec-4-ene
CID 58883085
10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen
CID 167642969
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
germane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174380036
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174327196
CID 170924185
CID 170924185
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442

Frequently Asked Questions

What is the IUPAC name of (2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid?
The IUPAC name of (2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid (CID 91537464) is (2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid.
What is the SMILES notation for (2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid?
The canonical SMILES for (2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid is CC(=CCN[C@H](CS)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of (2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid?
The InChIKey is HDRJJJUPFMZACG-QETWGEEDSA-N. The full InChI is InChI=1S/C23H45NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-24-22(17-27)23(25)26/h15,18-20,22,24,27H,6-14,16-17H2,1-5H3,(H,25,26)/t19?,20?,22-/m1/s1.
What are the key properties of (2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid?
(2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid has a molecular weight of 399.69 g/mol, XLogP of 6.34, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid is sourced from PubChem (CID 91537464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).