[(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate

C34H65NO5S — CID 166672548

IUPAC[(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate
SMILESCCCCCCC(C)(CCC)C(=O)C(N)CSC[C@@H](COC(=O)C(C)(C)CC(C)(C)C)OC(=O)C(C)CC(C)(C)C
InChIInChI=1S/C34H65NO5S/c1-13-15-16-17-19-34(12,18-14-2)28(36)27(35)23-41-22-26(40-29(37)25(3)20-31(4,5)6)21-39-30(38)33(10,11)24-32(7,8)9/h25-27H,13-24,35H2,1-12H3/t25?,26-,27?,34?/m1/s1
InChIKeyRBHFZCNBHAPNCZ-ZCXJKHHISA-N
MW599.96 g/mol
LogP8.38
Rot. Bonds20

About [(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate

[(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate (PubChem CID 166672548) has the molecular formula C34H65NO5S and a molecular weight of 599.96 g/mol. Its IUPAC name is [(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate.

Molecular Properties

Compound Name[(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate
PubChem CID166672548
Molecular FormulaC34H65NO5S
Molecular Weight599.96 g/mol
Exact Mass599.46
IUPAC Name[(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate
SMILESCCCCCCC(C)(CCC)C(=O)C(N)CSC[C@@H](COC(=O)C(C)(C)CC(C)(C)C)OC(=O)C(C)CC(C)(C)C
InChIInChI=1S/C34H65NO5S/c1-13-15-16-17-19-34(12,18-14-2)28(36)27(35)23-41-22-26(40-29(37)25(3)20-31(4,5)6)21-39-30(38)33(10,11)24-32(7,8)9/h25-27H,13-24,35H2,1-12H3/t25?,26-,27?,34?/m1/s1
InChIKeyRBHFZCNBHAPNCZ-ZCXJKHHISA-N
XLogP8.38
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.96
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-amino-4,4-dimethyl-3-oxopentyl)sulfanyl-2-(2-methylpentadecanoyloxy)propyl] 2-methylpentadecanoate
CID 160578646
diethyl 2,4-dimethyl-2-pentylpentanedioate
CID 59087339
2-methylpropyl 2,2-dimethylheptanoate
CID 58096950
[(2R)-3-[(2S)-2-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171354217
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
CID 23526471
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717
[3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate
CID 158287321
2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate
CID 175151526
[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 149305108
[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
tetradecyl 2-methyl-2-propyldecanoate
CID 175595393

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate?
The IUPAC name of [(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate (CID 166672548) is [(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate.
What is the SMILES notation for [(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate?
The canonical SMILES for [(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate is CCCCCCC(C)(CCC)C(=O)C(N)CSC[C@@H](COC(=O)C(C)(C)CC(C)(C)C)OC(=O)C(C)CC(C)(C)C.
What is the InChIKey of [(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate?
The InChIKey is RBHFZCNBHAPNCZ-ZCXJKHHISA-N. The full InChI is InChI=1S/C34H65NO5S/c1-13-15-16-17-19-34(12,18-14-2)28(36)27(35)23-41-22-26(40-29(37)25(3)20-31(4,5)6)21-39-30(38)33(10,11)24-32(7,8)9/h25-27H,13-24,35H2,1-12H3/t25?,26-,27?,34?/m1/s1.
What are the key properties of [(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate?
[(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate has a molecular weight of 599.96 g/mol, XLogP of 8.38, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(2-amino-4-methyl-3-oxo-4-propyldecyl)sulfanyl-2-(2,4,4-trimethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 166672548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).