methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate

C16H23NO3S — CID 123401423

IUPACmethyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate
SMILESCOC(=O)NC(Cc1ccccc1)C(S)CC(=O)C(C)C
InChIInChI=1S/C16H23NO3S/c1-11(2)14(18)10-15(21)13(17-16(19)20-3)9-12-7-5-4-6-8-12/h4-8,11,13,15,21H,9-10H2,1-3H3,(H,17,19)
InChIKeyPOONYAPOJILLCE-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.87
Rot. Bonds7

About methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate

methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate (PubChem CID 123401423) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate
PubChem CID123401423
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Namemethyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate
SMILESCOC(=O)NC(Cc1ccccc1)C(S)CC(=O)C(C)C
InChIInChI=1S/C16H23NO3S/c1-11(2)14(18)10-15(21)13(17-16(19)20-3)9-12-7-5-4-6-8-12/h4-8,11,13,15,21H,9-10H2,1-3H3,(H,17,19)
InChIKeyPOONYAPOJILLCE-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]carbamate
CID 59470684
methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 54537768
methyl N-(1-methoxy-2-phenylethyl)carbamate
CID 11085058
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
(2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid
CID 149453247
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
ethyl N-(3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 91156636
methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate
CID 66831258
methyl N-[(2S)-1-phenylbutan-2-yl]carbamate
CID 118461048
methyl N-(1,2-diphenylethyl)carbamate
CID 139785732
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567

Frequently Asked Questions

What is the IUPAC name of methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate?
The IUPAC name of methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate (CID 123401423) is methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate.
What is the SMILES notation for methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate?
The canonical SMILES for methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate is COC(=O)NC(Cc1ccccc1)C(S)CC(=O)C(C)C.
What is the InChIKey of methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate?
The InChIKey is POONYAPOJILLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11(2)14(18)10-15(21)13(17-16(19)20-3)9-12-7-5-4-6-8-12/h4-8,11,13,15,21H,9-10H2,1-3H3,(H,17,19).
What are the key properties of methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate?
methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate has a molecular weight of 309.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate is sourced from PubChem (CID 123401423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).