2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid

C12H20N2O7 — CID 104764209

IUPAC2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid
SMILESCOC1(CNC(=O)NC(CCC(=O)O)C(=O)O)CCOC1
InChIInChI=1S/C12H20N2O7/c1-20-12(4-5-21-7-12)6-13-11(19)14-8(10(17)18)2-3-9(15)16/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyIARMAHATSFQWNT-UHFFFAOYSA-N
MW304.30 g/mol
LogP-0.59
Rot. Bonds8

About 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid

2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid (PubChem CID 104764209) has the molecular formula C12H20N2O7 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid
PubChem CID104764209
Molecular FormulaC12H20N2O7
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid
SMILESCOC1(CNC(=O)NC(CCC(=O)O)C(=O)O)CCOC1
InChIInChI=1S/C12H20N2O7/c1-20-12(4-5-21-7-12)6-13-11(19)14-8(10(17)18)2-3-9(15)16/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyIARMAHATSFQWNT-UHFFFAOYSA-N
XLogP-0.59
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104764201
2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pent-4-ynoic acid
CID 113450709
2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]acetic acid
CID 104764175
4-[(3-methoxyoxolan-3-yl)methylamino]pentanoic acid
CID 104759780
5-[(3-methoxyoxolan-3-yl)methylamino]-5-oxopentanoic acid
CID 104759098
5-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]-3-methyl-5-oxopentanoic acid
CID 104762334
2-acetamido-N-[(3-methoxyoxolan-3-yl)methyl]-3-sulfanylpropanamide
CID 107769857
(3-methoxyoxolan-3-yl)methylurea
CID 104704481
2-chloro-N-[(3-methoxyoxolan-3-yl)methylcarbamoyl]propanamide
CID 104764442
2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]-3,3-dimethylbutanoic acid
CID 116537472
2-chloro-N-[(3-methoxyoxolan-3-yl)methylcarbamoyl]acetamide
CID 104764443
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]pentanedioic acid
CID 105419575

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid?
The IUPAC name of 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid (CID 104764209) is 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid is COC1(CNC(=O)NC(CCC(=O)O)C(=O)O)CCOC1.
What is the InChIKey of 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid?
The InChIKey is IARMAHATSFQWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O7/c1-20-12(4-5-21-7-12)6-13-11(19)14-8(10(17)18)2-3-9(15)16/h8H,2-7H2,1H3,(H,15,16)(H,17,18)(H2,13,14,19).
What are the key properties of 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid?
2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid has a molecular weight of 304.30 g/mol, XLogP of -0.59, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 104764209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).