[3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate

C16H29NO5S — CID 158287321

IUPAC[3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(CSC[C@@H](N)C(=O)C(C)(C)C)OC(=O)CC
InChIInChI=1S/C16H29NO5S/c1-6-13(18)21-8-11(22-14(19)7-2)9-23-10-12(17)15(20)16(3,4)5/h11-12H,6-10,17H2,1-5H3/t11?,12-/m1/s1
InChIKeyGKXXKQNOIURWNS-PIJUOVFKSA-N
MW347.48 g/mol
LogP1.94
Rot. Bonds10

About [3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate

[3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate (PubChem CID 158287321) has the molecular formula C16H29NO5S and a molecular weight of 347.48 g/mol. Its IUPAC name is [3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate.

Molecular Properties

Compound Name[3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate
PubChem CID158287321
Molecular FormulaC16H29NO5S
Molecular Weight347.48 g/mol
Exact Mass347.18
IUPAC Name[3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(CSC[C@@H](N)C(=O)C(C)(C)C)OC(=O)CC
InChIInChI=1S/C16H29NO5S/c1-6-13(18)21-8-11(22-14(19)7-2)9-23-10-12(17)15(20)16(3,4)5/h11-12H,6-10,17H2,1-5H3/t11?,12-/m1/s1
InChIKeyGKXXKQNOIURWNS-PIJUOVFKSA-N
XLogP1.94
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate
CID 160578646
(4-hydroxy-2-propanoyloxybutyl) propanoate
CID 54419057
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
methane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate
CID 157470143
[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
[(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171354217
[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 88656246
2,3-di(propanoyloxy)propyl 2-methylpropanoate
CID 121433991
1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642
methyl 3,4-di(propanoyloxy)butanoate
CID 139957469
2-methylpropyl 3,4-di(propanoyloxy)butanoate
CID 139957342
2,3-di(propanoyloxy)propyl decanoate
CID 87100214

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate?
The IUPAC name of [3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate (CID 158287321) is [3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate.
What is the SMILES notation for [3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate?
The canonical SMILES for [3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate is CCC(=O)OCC(CSC[C@@H](N)C(=O)C(C)(C)C)OC(=O)CC.
What is the InChIKey of [3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate?
The InChIKey is GKXXKQNOIURWNS-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H29NO5S/c1-6-13(18)21-8-11(22-14(19)7-2)9-23-10-12(17)15(20)16(3,4)5/h11-12H,6-10,17H2,1-5H3/t11?,12-/m1/s1.
What are the key properties of [3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate?
[3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate has a molecular weight of 347.48 g/mol, XLogP of 1.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate is sourced from PubChem (CID 158287321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).