(2S)-2-(4-cyclopropylphenyl)butanedioic acid

C13H14O4 — CID 799527

IUPAC(2S)-2-(4-cyclopropylphenyl)butanedioic acid
SMILESO=C(O)C[C@H](C(=O)O)c1ccc(C2CC2)cc1
InChIInChI=1S/C13H14O4/c14-12(15)7-11(13(16)17)10-5-3-9(4-6-10)8-1-2-8/h3-6,8,11H,1-2,7H2,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyMTTZPLKVZPUBBK-NSHDSACASA-N
MW234.25 g/mol
LogP2.21
Rot. Bonds5

About (2S)-2-(4-cyclopropylphenyl)butanedioic acid

(2S)-2-(4-cyclopropylphenyl)butanedioic acid (PubChem CID 799527) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2S)-2-(4-cyclopropylphenyl)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(4-cyclopropylphenyl)butanedioic acid
PubChem CID799527
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(2S)-2-(4-cyclopropylphenyl)butanedioic acid
SMILESO=C(O)C[C@H](C(=O)O)c1ccc(C2CC2)cc1
InChIInChI=1S/C13H14O4/c14-12(15)7-11(13(16)17)10-5-3-9(4-6-10)8-1-2-8/h3-6,8,11H,1-2,7H2,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyMTTZPLKVZPUBBK-NSHDSACASA-N
XLogP2.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-(4-cyclopropylphenyl)pentanoic acid
CID 79978502
2-phenylbutanedioic acid
CID 161009404
3-(4-cyclohexylphenyl)-4-methylpentanoic acid
CID 52983807
europium;tris(2-phenylbutanedioic acid)
CID 156846982
3-(4-cyclopropylphenyl)-3-piperidin-1-ylpropanoic acid
CID 79978018
[4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide
CID 160665697
2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid
CID 5159637
4-(4-cyclopropylphenyl)-3-methyl-4-oxobutanoic acid
CID 79980110
2-(4-pyrrolidin-1-ylphenyl)butanedioic acid
CID 168515530
3-cyclopropyl-3-[4-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
CID 117484279
2-(4-pyrrolidin-3-ylphenyl)butanoic acid
CID 116988501
2-(benzylamino)-2-(4-cyclopropylphenyl)acetic acid
CID 79972990

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyclopropylphenyl)butanedioic acid?
The IUPAC name of (2S)-2-(4-cyclopropylphenyl)butanedioic acid (CID 799527) is (2S)-2-(4-cyclopropylphenyl)butanedioic acid.
What is the SMILES notation for (2S)-2-(4-cyclopropylphenyl)butanedioic acid?
The canonical SMILES for (2S)-2-(4-cyclopropylphenyl)butanedioic acid is O=C(O)C[C@H](C(=O)O)c1ccc(C2CC2)cc1.
What is the InChIKey of (2S)-2-(4-cyclopropylphenyl)butanedioic acid?
The InChIKey is MTTZPLKVZPUBBK-NSHDSACASA-N. The full InChI is InChI=1S/C13H14O4/c14-12(15)7-11(13(16)17)10-5-3-9(4-6-10)8-1-2-8/h3-6,8,11H,1-2,7H2,(H,14,15)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-(4-cyclopropylphenyl)butanedioic acid?
(2S)-2-(4-cyclopropylphenyl)butanedioic acid has a molecular weight of 234.25 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyclopropylphenyl)butanedioic acid is sourced from PubChem (CID 799527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).