(4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid

C15H21NO4S — CID 77288604

IUPAC(4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid
SMILESCCSC(Cc1ccccc1)CC(NC(=O)O)C(=O)OC
InChIInChI=1S/C15H21NO4S/c1-3-21-12(9-11-7-5-4-6-8-11)10-13(14(17)20-2)16-15(18)19/h4-8,12-13,16H,3,9-10H2,1-2H3,(H,18,19)
InChIKeyGJOXAVDQGIVSIQ-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.55
Rot. Bonds8

About (4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid

(4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid (PubChem CID 77288604) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid.

Molecular Properties

Compound Name(4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid
PubChem CID77288604
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid
SMILESCCSC(Cc1ccccc1)CC(NC(=O)O)C(=O)OC
InChIInChI=1S/C15H21NO4S/c1-3-21-12(9-11-7-5-4-6-8-11)10-13(14(17)20-2)16-15(18)19/h4-8,12-13,16H,3,9-10H2,1-2H3,(H,18,19)
InChIKeyGJOXAVDQGIVSIQ-UHFFFAOYSA-N
XLogP2.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(4R)-4-(benzenesulfinyl)-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid
CID 67417487
[(4R)-4-decylsulfinyl-1-methoxy-1-oxo-5-phenylpentan-2-yl]carbamic acid
CID 67419025
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
methyl 2-methyl-3-phenylpropanoate
CID 11105919
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid?
The IUPAC name of (4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid (CID 77288604) is (4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid.
What is the SMILES notation for (4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid?
The canonical SMILES for (4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid is CCSC(Cc1ccccc1)CC(NC(=O)O)C(=O)OC.
What is the InChIKey of (4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid?
The InChIKey is GJOXAVDQGIVSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-21-12(9-11-7-5-4-6-8-11)10-13(14(17)20-2)16-15(18)19/h4-8,12-13,16H,3,9-10H2,1-2H3,(H,18,19).
What are the key properties of (4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid?
(4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid has a molecular weight of 311.40 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfanyl-1-methoxy-1-oxo-5-phenylpentan-2-yl)carbamic acid is sourced from PubChem (CID 77288604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).