2-[(3,4-dichlorophenyl)methylamino]butanedioic acid

C11H11Cl2NO4 — CID 82364632

IUPAC2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
SMILESO=C(O)CC(NCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H11Cl2NO4/c12-7-2-1-6(3-8(7)13)5-14-9(11(17)18)4-10(15)16/h1-3,9,14H,4-5H2,(H,15,16)(H,17,18)
InChIKeyRKFSKZHXOLKAJU-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.01
Rot. Bonds6

About 2-[(3,4-dichlorophenyl)methylamino]butanedioic acid

2-[(3,4-dichlorophenyl)methylamino]butanedioic acid (PubChem CID 82364632) has the molecular formula C11H11Cl2NO4 and a molecular weight of 292.12 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]butanedioic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
PubChem CID82364632
Molecular FormulaC11H11Cl2NO4
Molecular Weight292.12 g/mol
Exact Mass291.01
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
SMILESO=C(O)CC(NCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H11Cl2NO4/c12-7-2-1-6(3-8(7)13)5-14-9(11(17)18)4-10(15)16/h1-3,9,14H,4-5H2,(H,15,16)(H,17,18)
InChIKeyRKFSKZHXOLKAJU-UHFFFAOYSA-N
XLogP2.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-hydroxyphenyl)methylamino]butanedioic acid
CID 82364273
2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid
CID 115144370
2-[(3-chloro-4-methylphenyl)methylamino]-3-hydroxypropanoic acid;ethane
CID 145435767
2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid
CID 64669963
2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid
CID 115144374
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821775
(2R)-2-[(2,3,5-trichlorophenyl)methylamino]butanedioic acid
CID 167971023
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
(2S)-2-[(3,4-dichlorophenyl)methylamino]-5-oxo-5-[(4-phenylbenzoyl)amino]pentanoic acid
CID 15984182
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528389
(2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid
CID 69109772

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]butanedioic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]butanedioic acid (CID 82364632) is 2-[(3,4-dichlorophenyl)methylamino]butanedioic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]butanedioic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]butanedioic acid is O=C(O)CC(NCc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]butanedioic acid?
The InChIKey is RKFSKZHXOLKAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO4/c12-7-2-1-6(3-8(7)13)5-14-9(11(17)18)4-10(15)16/h1-3,9,14H,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]butanedioic acid?
2-[(3,4-dichlorophenyl)methylamino]butanedioic acid has a molecular weight of 292.12 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]butanedioic acid is sourced from PubChem (CID 82364632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).