2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid

C14H18N2O5 — CID 61189965

IUPAC2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
SMILESCc1ccc(NC(=O)NC(CCC(=O)O)C(=O)O)cc1C
InChIInChI=1S/C14H18N2O5/c1-8-3-4-10(7-9(8)2)15-14(21)16-11(13(19)20)5-6-12(17)18/h3-4,7,11H,5-6H2,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyWCFRCSKNZXORDW-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.74
Rot. Bonds6

About 2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid

2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid (PubChem CID 61189965) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
PubChem CID61189965
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
SMILESCc1ccc(NC(=O)NC(CCC(=O)O)C(=O)O)cc1C
InChIInChI=1S/C14H18N2O5/c1-8-3-4-10(7-9(8)2)15-14(21)16-11(13(19)20)5-6-12(17)18/h3-4,7,11H,5-6H2,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyWCFRCSKNZXORDW-UHFFFAOYSA-N
XLogP1.74
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid
CID 61191311
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid
CID 107614603
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
CID 61142501
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
CID 61190320
2-[(3-methoxyphenyl)carbamoylamino]pentanedioic acid
CID 61191979
(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
CID 54991355
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107566984

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid (CID 61189965) is 2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid is Cc1ccc(NC(=O)NC(CCC(=O)O)C(=O)O)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid?
The InChIKey is WCFRCSKNZXORDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8-3-4-10(7-9(8)2)15-14(21)16-11(13(19)20)5-6-12(17)18/h3-4,7,11H,5-6H2,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21).
What are the key properties of 2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid?
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid has a molecular weight of 294.31 g/mol, XLogP of 1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid is sourced from PubChem (CID 61189965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).