(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid

C11H11ClO4 — CID 911262

IUPAC(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
SMILESO=C(O)C[C@H](Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)5-8(11(15)16)6-10(13)14/h1-4,8H,5-6H2,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyZUYLPFIRBGKDRV-QMMMGPOBSA-N
MW242.66 g/mol
LogP2.06
Rot. Bonds5

About (2S)-2-[(4-chlorophenyl)methyl]butanedioic acid

(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid (PubChem CID 911262) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
PubChem CID911262
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
SMILESO=C(O)C[C@H](Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)5-8(11(15)16)6-10(13)14/h1-4,8H,5-6H2,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyZUYLPFIRBGKDRV-QMMMGPOBSA-N
XLogP2.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
CID 3122015
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511
2-benzylbutanedioic acid;ethanol
CID 174894815
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512
2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid
CID 103984127
2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid
CID 83173129
2-[(4-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)propanoic acid
CID 65316701
(3S)-3-[(4-chlorophenyl)methyl]-4-(3,4-dichloroanilino)-4-oxobutanoic acid
CID 7340434
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 142773342
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 3133546
2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid
CID 60793347

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl]butanedioic acid?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl]butanedioic acid (CID 911262) is (2S)-2-[(4-chlorophenyl)methyl]butanedioic acid.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl]butanedioic acid?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl]butanedioic acid is O=C(O)C[C@H](Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl]butanedioic acid?
The InChIKey is ZUYLPFIRBGKDRV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)5-8(11(15)16)6-10(13)14/h1-4,8H,5-6H2,(H,13,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl]butanedioic acid?
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid has a molecular weight of 242.66 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl]butanedioic acid is sourced from PubChem (CID 911262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).