methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C17H23NO5S — CID 15747429

IUPACmethyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](SC(C)=O)c1ccccc1
InChIInChI=1S/C17H23NO5S/c1-11(19)24-14(12-9-7-6-8-10-12)13(15(20)22-5)18-16(21)23-17(2,3)4/h6-10,13-14H,1-5H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyZCPNZUZYGIHUGJ-KBPBESRZSA-N
MW353.44 g/mol
LogP3.07
Rot. Bonds5

About methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 15747429) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID15747429
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Namemethyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](SC(C)=O)c1ccccc1
InChIInChI=1S/C17H23NO5S/c1-11(19)24-14(12-9-7-6-8-10-12)13(15(20)22-5)18-16(21)23-17(2,3)4/h6-10,13-14H,1-5H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyZCPNZUZYGIHUGJ-KBPBESRZSA-N
XLogP3.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131738318
tert-butyl N-[1-(methoxyamino)-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 87744037
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124667920
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate
CID 11261175
methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11812387
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 15747429) is methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](SC(C)=O)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is ZCPNZUZYGIHUGJ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-11(19)24-14(12-9-7-6-8-10-12)13(15(20)22-5)18-16(21)23-17(2,3)4/h6-10,13-14H,1-5H3,(H,18,21)/t13-,14-/m0/s1.
What are the key properties of methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 353.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 15747429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).