2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid

C14H18N2O6 — CID 142867656

IUPAC2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid
SMILESCOCc1ccc(NC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H18N2O6/c1-22-8-9-2-4-10(5-3-9)15-14(21)16-11(13(19)20)6-7-12(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyIPXUQVOKTQGFQP-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.27
Rot. Bonds8

About 2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid

2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid (PubChem CID 142867656) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid
PubChem CID142867656
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid
SMILESCOCc1ccc(NC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H18N2O6/c1-22-8-9-2-4-10(5-3-9)15-14(21)16-11(13(19)20)6-7-12(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyIPXUQVOKTQGFQP-UHFFFAOYSA-N
XLogP1.27
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid
CID 137374760
(2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid
CID 58617944
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
2-[(3-methoxyphenyl)carbamoylamino]pentanedioic acid
CID 61191979
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
(2R)-4-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 107823889
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
4-(methoxymethyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]benzamide
CID 38196484
2-[(4-methoxyphenyl)carbamoylamino]-4-sulfanylbutanoic acid
CID 114212634
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid
CID 107614603

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid (CID 142867656) is 2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid is COCc1ccc(NC(=O)NC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid?
The InChIKey is IPXUQVOKTQGFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-22-8-9-2-4-10(5-3-9)15-14(21)16-11(13(19)20)6-7-12(17)18/h2-5,11H,6-8H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21).
What are the key properties of 2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid?
2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid has a molecular weight of 310.31 g/mol, XLogP of 1.27, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 142867656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).