(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid

C14H19NO5S — CID 11088297

IUPAC(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
SMILESCN(C(=O)OCc1ccccc1)[C@@H](CC[S@@](C)=O)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-15(12(13(16)17)8-9-21(2)19)14(18)20-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,17)/t12-,21+/m0/s1
InChIKeyBSDVJUMHOUGRSW-LAJNKCICSA-N
MW313.37 g/mol
LogP1.48
Rot. Bonds7

About (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid

(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid (PubChem CID 11088297) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
PubChem CID11088297
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
SMILESCN(C(=O)OCc1ccccc1)[C@@H](CC[S@@](C)=O)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-15(12(13(16)17)8-9-21(2)19)14(18)20-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,17)/t12-,21+/m0/s1
InChIKeyBSDVJUMHOUGRSW-LAJNKCICSA-N
XLogP1.48
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
CID 163364384
2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 156690970
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 156691133
2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 163146300
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid?
The IUPAC name of (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid (CID 11088297) is (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid.
What is the SMILES notation for (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid?
The canonical SMILES for (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid is CN(C(=O)OCc1ccccc1)[C@@H](CC[S@@](C)=O)C(=O)O.
What is the InChIKey of (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid?
The InChIKey is BSDVJUMHOUGRSW-LAJNKCICSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-15(12(13(16)17)8-9-21(2)19)14(18)20-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,17)/t12-,21+/m0/s1.
What are the key properties of (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid?
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid has a molecular weight of 313.37 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid is sourced from PubChem (CID 11088297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).