methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate

C16H21NO4S — CID 10903408

IUPACmethyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate
SMILESCOC(=O)/C=C/[C@H](CCSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4S/c1-20-15(18)9-8-14(10-11-22-2)17-16(19)21-12-13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3,(H,17,19)/b9-8+/t14-/m1/s1
InChIKeyCIUOCXWOBGXRAJ-MYSGNRETSA-N
MW323.41 g/mol
LogP2.76
Rot. Bonds8

About methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate

methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate (PubChem CID 10903408) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate
PubChem CID10903408
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Namemethyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate
SMILESCOC(=O)/C=C/[C@H](CCSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4S/c1-20-15(18)9-8-14(10-11-22-2)17-16(19)21-12-13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3,(H,17,19)/b9-8+/t14-/m1/s1
InChIKeyCIUOCXWOBGXRAJ-MYSGNRETSA-N
XLogP2.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (Z,4R)-5-phenyl-4-(phenylmethoxycarbonylamino)pent-2-enoate
CID 177455806
benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate
CID 102041272
methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979504
methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979493
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 156887312
benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate
CID 71598105
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate
CID 46176646
tert-butyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10574846
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate?
The IUPAC name of methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate (CID 10903408) is methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate.
What is the SMILES notation for methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate?
The canonical SMILES for methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate is COC(=O)/C=C/[C@H](CCSC)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate?
The InChIKey is CIUOCXWOBGXRAJ-MYSGNRETSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-20-15(18)9-8-14(10-11-22-2)17-16(19)21-12-13-6-4-3-5-7-13/h3-9,14H,10-12H2,1-2H3,(H,17,19)/b9-8+/t14-/m1/s1.
What are the key properties of methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate?
methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate has a molecular weight of 323.41 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate is sourced from PubChem (CID 10903408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).