methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate

C15H21NO4S — CID 138979493

IUPACmethyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C[C@H](CCSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4S/c1-19-14(17)10-13(8-9-21-2)16-15(18)20-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,16,18)/t13-/m0/s1
InChIKeyYOGKONKHPPZYCT-ZDUSSCGKSA-N
MW311.40 g/mol
LogP2.60
Rot. Bonds8

About methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate

methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 138979493) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
PubChem CID138979493
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C[C@H](CCSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4S/c1-19-14(17)10-13(8-9-21-2)16-15(18)20-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,16,18)/t13-/m0/s1
InChIKeyYOGKONKHPPZYCT-ZDUSSCGKSA-N
XLogP2.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979504
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10903408
5-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 129219869
benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate
CID 59066093
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate
CID 170020317

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate (CID 138979493) is methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate is COC(=O)C[C@H](CCSC)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is YOGKONKHPPZYCT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-19-14(17)10-13(8-9-21-2)16-15(18)20-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,16,18)/t13-/m0/s1.
What are the key properties of methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate?
methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 311.40 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 138979493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).