methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate

C17H21NO4S — CID 11772011

IUPACmethyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate
SMILESC#CCN(C(=O)OCc1ccccc1)[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C17H21NO4S/c1-4-11-18(15(10-12-23-3)16(19)21-2)17(20)22-13-14-8-6-5-7-9-14/h1,5-9,15H,10-13H2,2-3H3/t15-/m0/s1
InChIKeyQYXISOGBIFWDSS-HNNXBMFYSA-N
MW335.42 g/mol
LogP2.55
Rot. Bonds8

About methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate

methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate (PubChem CID 11772011) has the molecular formula C17H21NO4S and a molecular weight of 335.42 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate
PubChem CID11772011
Molecular FormulaC17H21NO4S
Molecular Weight335.42 g/mol
Exact Mass335.12
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate
SMILESC#CCN(C(=O)OCc1ccccc1)[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C17H21NO4S/c1-4-11-18(15(10-12-23-3)16(19)21-2)17(20)22-13-14-8-6-5-7-9-14/h1,5-9,15H,10-13H2,2-3H3/t15-/m0/s1
InChIKeyQYXISOGBIFWDSS-HNNXBMFYSA-N
XLogP2.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate
CID 51340336
benzyl N-methoxy-N-prop-2-ynylcarbamate
CID 14279740
2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid
CID 103089388
methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979504
benzyl N-(methoxymethyl)-N-(1-phenylhex-5-yn-3-yl)carbamate
CID 102590654
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
benzyl-[(2S)-1-methoxy-1-oxo-4-propan-2-ylsulfanylbutan-2-yl]carbamic acid
CID 67418082
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
CID 171550580
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 6992492
[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
CID 10685811
(4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid
CID 101207738
methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate
CID 102185593

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate (CID 11772011) is methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate is C#CCN(C(=O)OCc1ccccc1)[C@@H](CCSC)C(=O)OC.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate?
The InChIKey is QYXISOGBIFWDSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-4-11-18(15(10-12-23-3)16(19)21-2)17(20)22-13-14-8-6-5-7-9-14/h1,5-9,15H,10-13H2,2-3H3/t15-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate?
methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate has a molecular weight of 335.42 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate is sourced from PubChem (CID 11772011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).