[(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate

C34H66N2O6S — CID 171354217

IUPAC[(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NC(C)(C)CO)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C34H66N2O6S/c1-5-7-9-11-13-15-17-19-21-23-31(38)41-25-29(26-43-27-30(35)33(40)36-34(3,4)28-37)42-32(39)24-22-20-18-16-14-12-10-8-6-2/h29-30,37H,5-28,35H2,1-4H3,(H,36,40)/t29-,30-/m1/s1
InChIKeyGUJXUPDXTYWOEG-LOYHVIPDSA-N
MW630.98 g/mol
LogP7.23
Rot. Bonds30

About [(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate

[(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate (PubChem CID 171354217) has the molecular formula C34H66N2O6S and a molecular weight of 630.98 g/mol. Its IUPAC name is [(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
PubChem CID171354217
Molecular FormulaC34H66N2O6S
Molecular Weight630.98 g/mol
Exact Mass630.46
IUPAC Name[(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NC(C)(C)CO)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C34H66N2O6S/c1-5-7-9-11-13-15-17-19-21-23-31(38)41-25-29(26-43-27-30(35)33(40)36-34(3,4)28-37)42-32(39)24-22-20-18-16-14-12-10-8-6-2/h29-30,37H,5-28,35H2,1-4H3,(H,36,40)/t29-,30-/m1/s1
InChIKeyGUJXUPDXTYWOEG-LOYHVIPDSA-N
XLogP7.23
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.98
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 88656246
(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 46202893
[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171353345
[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 149305108
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 10328184
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182
[3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 87724737
[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 46206793
[(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 56849711
1-heptadecanoyloxybutan-2-yl octadecanoate
CID 70695679

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
The IUPAC name of [(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate (CID 171354217) is [(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate.
What is the SMILES notation for [(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
The canonical SMILES for [(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NC(C)(C)CO)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
The InChIKey is GUJXUPDXTYWOEG-LOYHVIPDSA-N. The full InChI is InChI=1S/C34H66N2O6S/c1-5-7-9-11-13-15-17-19-21-23-31(38)41-25-29(26-43-27-30(35)33(40)36-34(3,4)28-37)42-32(39)24-22-20-18-16-14-12-10-8-6-2/h29-30,37H,5-28,35H2,1-4H3,(H,36,40)/t29-,30-/m1/s1.
What are the key properties of [(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate?
[(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate has a molecular weight of 630.98 g/mol, XLogP of 7.23, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate is sourced from PubChem (CID 171354217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).