[(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid

C19H21NO5S — CID 67417486

IUPAC[(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid
SMILESCOC(=O)[C@H](CCS(=O)c1ccccc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H21NO5S/c1-25-18(21)17(12-13-26(24)16-10-6-3-7-11-16)20(19(22)23)14-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,22,23)/t17-,26?/m0/s1
InChIKeyWDWAOUUSZFEQOM-WFFHQLTOSA-N
MW375.45 g/mol
LogP2.91
Rot. Bonds8

About [(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid

[(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid (PubChem CID 67417486) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid.

Molecular Properties

Compound Name[(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid
PubChem CID67417486
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid
SMILESCOC(=O)[C@H](CCS(=O)c1ccccc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H21NO5S/c1-25-18(21)17(12-13-26(24)16-10-6-3-7-11-16)20(19(22)23)14-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,22,23)/t17-,26?/m0/s1
InChIKeyWDWAOUUSZFEQOM-WFFHQLTOSA-N
XLogP2.91
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid
CID 67418082
methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate
CID 10063590
methyl (2R)-2-[[(2S)-2-aminopropanoyl]-benzylamino]butanoate
CID 171572065
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
methyl 2-[2-aminopropanoyl(benzyl)amino]propanoate
CID 76625736
6-(benzenesulfinyl)-4-methoxyhexan-2-one
CID 23531610
methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate
CID 51340336
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate
CID 122222125

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid?
The IUPAC name of [(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid (CID 67417486) is [(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid.
What is the SMILES notation for [(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid?
The canonical SMILES for [(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid is COC(=O)[C@H](CCS(=O)c1ccccc1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of [(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid?
The InChIKey is WDWAOUUSZFEQOM-WFFHQLTOSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-25-18(21)17(12-13-26(24)16-10-6-3-7-11-16)20(19(22)23)14-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,22,23)/t17-,26?/m0/s1.
What are the key properties of [(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid?
[(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid has a molecular weight of 375.45 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid is sourced from PubChem (CID 67417486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).