(2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid

C18H16O3 — CID 134845759

IUPAC(2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid
SMILESCc1ccc(C#C[C@@H](O)[C@H](C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C18H16O3/c1-13-7-9-14(10-8-13)11-12-16(19)17(18(20)21)15-5-3-2-4-6-15/h2-10,16-17,19H,1H3,(H,20,21)/t16-,17-/m1/s1
InChIKeyBCPSWSBERBFHDB-IAGOWNOFSA-N
MW280.32 g/mol
LogP2.58
Rot. Bonds3

About (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid

(2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid (PubChem CID 134845759) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid
PubChem CID134845759
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name(2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid
SMILESCc1ccc(C#C[C@@H](O)[C@H](C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C18H16O3/c1-13-7-9-14(10-8-13)11-12-16(19)17(18(20)21)15-5-3-2-4-6-15/h2-10,16-17,19H,1H3,(H,20,21)/t16-,17-/m1/s1
InChIKeyBCPSWSBERBFHDB-IAGOWNOFSA-N
XLogP2.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate
CID 134846051
1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one
CID 10514818
(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one
CID 174794118
1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
CID 102286011
[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate
CID 175039383
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
4-methyl-2,3-diphenylpentanoic acid
CID 13280236
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
ethyl 2-hydroxy-4-(4-methylphenyl)but-3-ynoate
CID 118648324
2-methylpropanoic acid;1,4-xylene
CID 142846820

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid?
The IUPAC name of (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid (CID 134845759) is (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid.
What is the SMILES notation for (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid?
The canonical SMILES for (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid is Cc1ccc(C#C[C@@H](O)[C@H](C(=O)O)c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid?
The InChIKey is BCPSWSBERBFHDB-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H16O3/c1-13-7-9-14(10-8-13)11-12-16(19)17(18(20)21)15-5-3-2-4-6-15/h2-10,16-17,19H,1H3,(H,20,21)/t16-,17-/m1/s1.
What are the key properties of (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid?
(2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoic acid is sourced from PubChem (CID 134845759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).