(2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid

C13H22N2O6 — CID 63707575

IUPAC(2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid
SMILESCN(CC1CCOCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-15(8-9-4-6-21-7-5-9)13(20)14-10(12(18)19)2-3-11(16)17/h9-10H,2-8H2,1H3,(H,14,20)(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyPSFCIFOUEUVHDL-JTQLQIEISA-N
MW302.33 g/mol
LogP0.37
Rot. Bonds7

About (2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid

(2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid (PubChem CID 63707575) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid
PubChem CID63707575
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name(2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid
SMILESCN(CC1CCOCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-15(8-9-4-6-21-7-5-9)13(20)14-10(12(18)19)2-3-11(16)17/h9-10H,2-8H2,1H3,(H,14,20)(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyPSFCIFOUEUVHDL-JTQLQIEISA-N
XLogP0.37
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[cyclopentylmethyl(methyl)carbamoyl]amino]pentanedioic acid
CID 63657379
(2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid
CID 63274978
2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]pentanedioic acid
CID 63859361
(2S)-5-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61443524
2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid
CID 79311373
(2R)-2-[[cyclopropylmethyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80757557
(2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 107827740
2-(oxan-4-ylcarbamoylamino)pentanedioic acid
CID 61202775
(2S)-2-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 63706568
2-[[cyclopentylmethyl(methyl)carbamoyl]amino]-4-methoxybutanoic acid
CID 63656361
(2R)-5-amino-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 107830868
(2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid
CID 107146078

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid (CID 63707575) is (2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid is CN(CC1CCOCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid?
The InChIKey is PSFCIFOUEUVHDL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N2O6/c1-15(8-9-4-6-21-7-5-9)13(20)14-10(12(18)19)2-3-11(16)17/h9-10H,2-8H2,1H3,(H,14,20)(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid?
(2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid has a molecular weight of 302.33 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 63707575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).