3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate

C19H31NO4S2 — CID 91337649

IUPAC3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NS(=O)(=O)CCC(C)C)C(=O)OCCCc1ccccc1
InChIInChI=1S/C19H31NO4S2/c1-16(2)12-15-26(22,23)20-18(11-14-25-3)19(21)24-13-7-10-17-8-5-4-6-9-17/h4-6,8-9,16,18,20H,7,10-15H2,1-3H3/t18-/m0/s1
InChIKeyCTJGJYFKIWGMFW-SFHVURJKSA-N
MW401.59 g/mol
LogP3.25
Rot. Bonds13

About 3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate

3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate (PubChem CID 91337649) has the molecular formula C19H31NO4S2 and a molecular weight of 401.59 g/mol. Its IUPAC name is 3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate
PubChem CID91337649
Molecular FormulaC19H31NO4S2
Molecular Weight401.59 g/mol
Exact Mass401.17
IUPAC Name3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NS(=O)(=O)CCC(C)C)C(=O)OCCCc1ccccc1
InChIInChI=1S/C19H31NO4S2/c1-16(2)12-15-26(22,23)20-18(11-14-25-3)19(21)24-13-7-10-17-8-5-4-6-9-17/h4-6,8-9,16,18,20H,7,10-15H2,1-3H3/t18-/m0/s1
InChIKeyCTJGJYFKIWGMFW-SFHVURJKSA-N
XLogP3.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 60892085
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
(2R)-2-(methylamino)-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrochloride
CID 158413388
2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55335128
3-phenylpropyl 4-(benzenesulfonyl)-2-methoxybutanoate
CID 91234404
[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750
(2R)-2-(3-methoxypropylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 104906657
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
[2-(dimethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982744
(2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 104906602
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate?
The IUPAC name of 3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate (CID 91337649) is 3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for 3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for 3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate is CSCC[C@H](NS(=O)(=O)CCC(C)C)C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate?
The InChIKey is CTJGJYFKIWGMFW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H31NO4S2/c1-16(2)12-15-26(22,23)20-18(11-14-25-3)19(21)24-13-7-10-17-8-5-4-6-9-17/h4-6,8-9,16,18,20H,7,10-15H2,1-3H3/t18-/m0/s1.
What are the key properties of 3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate?
3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate has a molecular weight of 401.59 g/mol, XLogP of 3.25, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl (2S)-2-(3-methylbutylsulfonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 91337649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).