(2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid

C14H23N3O11 — CID 161104290

IUPAC(2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid
SMILESCNC(=O)N[C@@H](CCC(=O)O)C(=O)O.COC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O5.C7H11NO6/c1-8-7(14)9-4(6(12)13)2-3-5(10)11;1-14-7(13)8-4(6(11)12)2-3-5(9)10/h4H,2-3H2,1H3,(H,10,11)(H,12,13)(H2,8,9,14);4H,2-3H2,1H3,(H,8,13)(H,9,10)(H,11,12)/t2*4-/m00/s1
InChIKeyUIVMPHLCHIOJNG-RZVRUWJTSA-N
MW409.35 g/mol
LogP-1.11
Rot. Bonds10

About (2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid

(2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid (PubChem CID 161104290) has the molecular formula C14H23N3O11 and a molecular weight of 409.35 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid
PubChem CID161104290
Molecular FormulaC14H23N3O11
Molecular Weight409.35 g/mol
Exact Mass409.13
IUPAC Name(2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid
SMILESCNC(=O)N[C@@H](CCC(=O)O)C(=O)O.COC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O5.C7H11NO6/c1-8-7(14)9-4(6(12)13)2-3-5(10)11;1-14-7(13)8-4(6(11)12)2-3-5(9)10/h4H,2-3H2,1H3,(H,10,11)(H,12,13)(H2,8,9,14);4H,2-3H2,1H3,(H,8,13)(H,9,10)(H,11,12)/t2*4-/m00/s1
InChIKeyUIVMPHLCHIOJNG-RZVRUWJTSA-N
XLogP-1.11
TPSA228.66 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.35
LogP ≤ 5-1.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-methoxy-2-oxoethyl)carbamoylamino]pentanedioic acid
CID 61181286
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
(2S)-2-(2-methylpropoxycarbonylamino)pentanedioic acid
CID 61143698
(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]pentanedioic acid
CID 104862179
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
2-(chloromethoxycarbonylamino)pentanedioic acid
CID 150490769
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
2-(3-methoxypropanoylamino)pentanedioic acid
CID 62590397
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid (CID 161104290) is (2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid is CNC(=O)N[C@@H](CCC(=O)O)C(=O)O.COC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid?
The InChIKey is UIVMPHLCHIOJNG-RZVRUWJTSA-N. The full InChI is InChI=1S/C7H12N2O5.C7H11NO6/c1-8-7(14)9-4(6(12)13)2-3-5(10)11;1-14-7(13)8-4(6(11)12)2-3-5(9)10/h4H,2-3H2,1H3,(H,10,11)(H,12,13)(H2,8,9,14);4H,2-3H2,1H3,(H,8,13)(H,9,10)(H,11,12)/t2*4-/m00/s1.
What are the key properties of (2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid?
(2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid has a molecular weight of 409.35 g/mol, XLogP of -1.11, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 161104290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).