benzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate

C31H45NO5S — CID 70611748

IUPACbenzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate
SMILESCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](O)CO)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H45NO5S/c1-2-3-4-5-6-7-8-9-16-21-29(35)32-28(24-38-23-27(34)22-33)31(36)37-30(25-17-12-10-13-18-25)26-19-14-11-15-20-26/h10-15,17-20,27-28,30,33-34H,2-9,16,21-24H2,1H3,(H,32,35)/t27-,28-/m1/s1
InChIKeyMLUKPPDGMFUFAH-VSGBNLITSA-N
MW543.77 g/mol
LogP5.81
Rot. Bonds20

About benzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate

benzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate (PubChem CID 70611748) has the molecular formula C31H45NO5S and a molecular weight of 543.77 g/mol. Its IUPAC name is benzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate.

Molecular Properties

Compound Namebenzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate
PubChem CID70611748
Molecular FormulaC31H45NO5S
Molecular Weight543.77 g/mol
Exact Mass543.30
IUPAC Namebenzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate
SMILESCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](O)CO)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H45NO5S/c1-2-3-4-5-6-7-8-9-16-21-29(35)32-28(24-38-23-27(34)22-33)31(36)37-30(25-17-12-10-13-18-25)26-19-14-11-15-20-26/h10-15,17-20,27-28,30,33-34H,2-9,16,21-24H2,1H3,(H,32,35)/t27-,28-/m1/s1
InChIKeyMLUKPPDGMFUFAH-VSGBNLITSA-N
XLogP5.81
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.77
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-[(2S)-3-benzhydryloxy-2-(octadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 88798647
[(2R)-3-[(2R)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 22826104
[(2R)-3-[(2S)-3-benzhydryloxy-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 173447571
(2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid
CID 22826128
(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826114
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
benzhydryl hexacosanoate
CID 23119643
benzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate
CID 54084463
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate?
The IUPAC name of benzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate (CID 70611748) is benzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate.
What is the SMILES notation for benzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate?
The canonical SMILES for benzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate is CCCCCCCCCCCC(=O)N[C@H](CSC[C@H](O)CO)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate?
The InChIKey is MLUKPPDGMFUFAH-VSGBNLITSA-N. The full InChI is InChI=1S/C31H45NO5S/c1-2-3-4-5-6-7-8-9-16-21-29(35)32-28(24-38-23-27(34)22-33)31(36)37-30(25-17-12-10-13-18-25)26-19-14-11-15-20-26/h10-15,17-20,27-28,30,33-34H,2-9,16,21-24H2,1H3,(H,32,35)/t27-,28-/m1/s1.
What are the key properties of benzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate?
benzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate has a molecular weight of 543.77 g/mol, XLogP of 5.81, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(dodecanoylamino)propanoate is sourced from PubChem (CID 70611748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).