benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid

C16H23NO4S — CID 67418082

IUPACbenzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid
SMILESCOC(=O)[C@H](CCSC(C)C)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO4S/c1-12(2)22-10-9-14(15(18)21-3)17(16(19)20)11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyBPAXECGJJLOOTB-AWEZNQCLSA-N
MW325.43 g/mol
LogP3.24
Rot. Bonds8

About benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid

benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid (PubChem CID 67418082) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid
PubChem CID67418082
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namebenzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid
SMILESCOC(=O)[C@H](CCSC(C)C)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO4S/c1-12(2)22-10-9-14(15(18)21-3)17(16(19)20)11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,19,20)/t14-/m0/s1
InChIKeyBPAXECGJJLOOTB-AWEZNQCLSA-N
XLogP3.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-4-(benzenesulfinyl)-1-methoxy-1-oxobutan-2-yl]-benzylcarbamic acid
CID 67417486
methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate
CID 51340336
methyl (2R)-2-[[(2S)-2-aminopropanoyl]-benzylamino]butanoate
CID 171572065
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate
CID 10063590
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
methyl 2-[2-aminopropanoyl(benzyl)amino]propanoate
CID 76625736
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate
CID 11772011
methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate
CID 122222125
methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 71905565
N-benzyl-2-methoxy-N-propan-2-ylpropanamide
CID 115588172

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid (CID 67418082) is benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid is COC(=O)[C@H](CCSC(C)C)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid?
The InChIKey is BPAXECGJJLOOTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12(2)22-10-9-14(15(18)21-3)17(16(19)20)11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,19,20)/t14-/m0/s1.
What are the key properties of benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid?
benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid has a molecular weight of 325.43 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid is sourced from PubChem (CID 67418082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).