(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid

C18H24O4 — CID 59364557

IUPAC(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
SMILESO=C(O)C[C@H](CC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H24O4/c19-17(20)12-16(11-14-7-3-1-4-8-14)18(21)22-13-15-9-5-2-6-10-15/h2,5-6,9-10,14,16H,1,3-4,7-8,11-13H2,(H,19,20)/t16-/m0/s1
InChIKeySZSLBAHYKCMQLL-INIZCTEOSA-N
MW304.39 g/mol
LogP3.79
Rot. Bonds7

About (3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid

(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 59364557) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID59364557
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
SMILESO=C(O)C[C@H](CC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H24O4/c19-17(20)12-16(11-14-7-3-1-4-8-14)18(21)22-13-15-9-5-2-6-10-15/h2,5-6,9-10,14,16H,1,3-4,7-8,11-13H2,(H,19,20)/t16-/m0/s1
InChIKeySZSLBAHYKCMQLL-INIZCTEOSA-N
XLogP3.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 20752878
benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate
CID 175973508
benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate
CID 70043914
benzyl (3S)-3-amino-4-[[(2S)-3-cyclopentyl-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 10671348
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 175165808
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate
CID 10155562
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
2-[[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-hydroxyphosphoryl]acetic acid
CID 70426751

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of (3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid (CID 59364557) is (3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for (3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid is O=C(O)C[C@H](CC1CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is SZSLBAHYKCMQLL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24O4/c19-17(20)12-16(11-14-7-3-1-4-8-14)18(21)22-13-15-9-5-2-6-10-15/h2,5-6,9-10,14,16H,1,3-4,7-8,11-13H2,(H,19,20)/t16-/m0/s1.
What are the key properties of (3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid?
(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 304.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 59364557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).