methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate

C16H23NO4S — CID 138979504

IUPACmethyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@@H](C)[C@H](CCSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4S/c1-12(15(18)20-2)14(9-10-22-3)17-16(19)21-11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,19)/t12-,14-/m0/s1
InChIKeyFAHRFQLAAKJFGE-JSGCOSHPSA-N
MW325.43 g/mol
LogP2.84
Rot. Bonds8

About methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate

methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 138979504) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
PubChem CID138979504
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namemethyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@@H](C)[C@H](CCSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4S/c1-12(15(18)20-2)14(9-10-22-3)17-16(19)21-11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,19)/t12-,14-/m0/s1
InChIKeyFAHRFQLAAKJFGE-JSGCOSHPSA-N
XLogP2.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate
CID 101029639
methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979493
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoate
CID 23278817
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10903408
benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate
CID 46176646
[1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylsulfanylpropyl]phosphonous acid
CID 22811645
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 25426727
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate (CID 138979504) is methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate is COC(=O)[C@@H](C)[C@H](CCSC)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is FAHRFQLAAKJFGE-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12(15(18)20-2)14(9-10-22-3)17-16(19)21-11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,19)/t12-,14-/m0/s1.
What are the key properties of methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate?
methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 325.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 138979504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).