[(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid

C23H37NO5S — CID 67419025

IUPAC[(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid
SMILESCCCCCCCCCCS(=O)[C@H](Cc1ccccc1)CC(NC(=O)O)C(=O)OC
InChIInChI=1S/C23H37NO5S/c1-3-4-5-6-7-8-9-13-16-30(28)20(17-19-14-11-10-12-15-19)18-21(22(25)29-2)24-23(26)27/h10-12,14-15,20-21,24H,3-9,13,16-18H2,1-2H3,(H,26,27)/t20-,21?,30?/m1/s1
InChIKeyXKBKWXIIZKVQIR-YNMNPJMFSA-N
MW439.62 g/mol
LogP4.69
Rot. Bonds16

About [(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid

[(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid (PubChem CID 67419025) has the molecular formula C23H37NO5S and a molecular weight of 439.62 g/mol. Its IUPAC name is [(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid
PubChem CID67419025
Molecular FormulaC23H37NO5S
Molecular Weight439.62 g/mol
Exact Mass439.24
IUPAC Name[(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid
SMILESCCCCCCCCCCS(=O)[C@H](Cc1ccccc1)CC(NC(=O)O)C(=O)OC
InChIInChI=1S/C23H37NO5S/c1-3-4-5-6-7-8-9-13-16-30(28)20(17-19-14-11-10-12-15-19)18-21(22(25)29-2)24-23(26)27/h10-12,14-15,20-21,24H,3-9,13,16-18H2,1-2H3,(H,26,27)/t20-,21?,30?/m1/s1
InChIKeyXKBKWXIIZKVQIR-YNMNPJMFSA-N
XLogP4.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-4-(benzenesulfinyl)-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid
CID 67417487
(4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid
CID 77288604
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
2-hexylsulfinyl-3-phenylpropanoic acid
CID 60982355
methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 101477331
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate
CID 15101946
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate
CID 118648720
methyl (2S)-2-[[3,5-bis(trioctylsilyl)phenyl]methoxycarbonylamino]-3-phenylpropanoate
CID 177079509

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid?
The IUPAC name of [(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid (CID 67419025) is [(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid.
What is the SMILES notation for [(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid?
The canonical SMILES for [(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid is CCCCCCCCCCS(=O)[C@H](Cc1ccccc1)CC(NC(=O)O)C(=O)OC.
What is the InChIKey of [(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid?
The InChIKey is XKBKWXIIZKVQIR-YNMNPJMFSA-N. The full InChI is InChI=1S/C23H37NO5S/c1-3-4-5-6-7-8-9-13-16-30(28)20(17-19-14-11-10-12-15-19)18-21(22(25)29-2)24-23(26)27/h10-12,14-15,20-21,24H,3-9,13,16-18H2,1-2H3,(H,26,27)/t20-,21?,30?/m1/s1.
What are the key properties of [(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid?
[(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid has a molecular weight of 439.62 g/mol, XLogP of 4.69, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid is sourced from PubChem (CID 67419025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).