benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate

C16H21NO3S — CID 46176646

IUPACbenzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate
SMILESC=CCC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO3S/c1-3-7-15(18)14(10-11-21-2)17-16(19)20-12-13-8-5-4-6-9-13/h3-6,8-9,14H,1,7,10-12H2,2H3,(H,17,19)/t14-/m0/s1
InChIKeyVHKXZNTWGIGJCI-AWEZNQCLSA-N
MW307.42 g/mol
LogP3.18
Rot. Bonds9

About benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate

benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate (PubChem CID 46176646) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate
PubChem CID46176646
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Namebenzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate
SMILESC=CCC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO3S/c1-3-7-15(18)14(10-11-21-2)17-16(19)20-12-13-8-5-4-6-9-13/h3-6,8-9,14H,1,7,10-12H2,2H3,(H,17,19)/t14-/m0/s1
InChIKeyVHKXZNTWGIGJCI-AWEZNQCLSA-N
XLogP3.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoate
CID 23278817
benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
CID 158928926
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979504
(3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 7408643
(2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 102428362
methyl (2S)-2-methyl-2-[(1S)-3-methylsulfanyl-1-(phenylmethoxycarbonylamino)propyl]pent-4-enoate
CID 138979505
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate (CID 46176646) is benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate is C=CCC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate?
The InChIKey is VHKXZNTWGIGJCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-3-7-15(18)14(10-11-21-2)17-16(19)20-12-13-8-5-4-6-9-13/h3-6,8-9,14H,1,7,10-12H2,2H3,(H,17,19)/t14-/m0/s1.
What are the key properties of benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate?
benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate has a molecular weight of 307.42 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate is sourced from PubChem (CID 46176646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).