phenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate

C20H17NO7S — CID 142436527

IUPACphenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate
SMILESN[C@@H](CSC(=O)OCc1oc(=O)oc1-c1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C20H17NO7S/c21-15(18(22)26-14-9-5-2-6-10-14)12-29-20(24)25-11-16-17(28-19(23)27-16)13-7-3-1-4-8-13/h1-10,15H,11-12,21H2/t15-/m0/s1
InChIKeyRTOSBLNMXPTHOS-HNNXBMFYSA-N
MW415.42 g/mol
LogP3.20
Rot. Bonds7

About phenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate

phenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate (PubChem CID 142436527) has the molecular formula C20H17NO7S and a molecular weight of 415.42 g/mol. Its IUPAC name is phenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate.

Molecular Properties

Compound Namephenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate
PubChem CID142436527
Molecular FormulaC20H17NO7S
Molecular Weight415.42 g/mol
Exact Mass415.07
IUPAC Namephenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate
SMILESN[C@@H](CSC(=O)OCc1oc(=O)oc1-c1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C20H17NO7S/c21-15(18(22)26-14-9-5-2-6-10-14)12-29-20(24)25-11-16-17(28-19(23)27-16)13-7-3-1-4-8-13/h1-10,15H,11-12,21H2/t15-/m0/s1
InChIKeyRTOSBLNMXPTHOS-HNNXBMFYSA-N
XLogP3.20
TPSA121.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

phenyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
CID 158369844
(2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride
CID 46735194
phenyl 2-amino-3-sulfanylpropanoate
CID 19387766
4-ethyl-5-methyl-1,3-dioxol-2-one;methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;phenyl acetate
CID 161213209
4-(6-oxa-9-azaspiro[3.6]decan-9-ylmethyl)-5-phenyl-1,3-dioxol-2-one
CID 136573802
(2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 126705065
2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid
CID 58483068
(4-aminophenyl) (2S)-2-amino-3-hydroxypropanoate
CID 175246483
phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
(2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid
CID 101449070
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149

Frequently Asked Questions

What is the IUPAC name of phenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate?
The IUPAC name of phenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate (CID 142436527) is phenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate.
What is the SMILES notation for phenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate?
The canonical SMILES for phenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate is N[C@@H](CSC(=O)OCc1oc(=O)oc1-c1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate?
The InChIKey is RTOSBLNMXPTHOS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17NO7S/c21-15(18(22)26-14-9-5-2-6-10-14)12-29-20(24)25-11-16-17(28-19(23)27-16)13-7-3-1-4-8-13/h1-10,15H,11-12,21H2/t15-/m0/s1.
What are the key properties of phenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate?
phenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate has a molecular weight of 415.42 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2R)-2-amino-3-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate is sourced from PubChem (CID 142436527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).