(2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid

C13H17N3O5 — CID 62309110

IUPAC(2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid
SMILESCc1cccc(CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)n1
InChIInChI=1S/C13H17N3O5/c1-8-3-2-4-9(15-8)7-14-13(21)16-10(12(19)20)5-6-11(17)18/h2-4,10H,5-7H2,1H3,(H,17,18)(H,19,20)(H2,14,16,21)/t10-/m0/s1
InChIKeyVKVOPEDVXHSYMI-JTQLQIEISA-N
MW295.29 g/mol
LogP0.51
Rot. Bonds7

About (2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid

(2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid (PubChem CID 62309110) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid
PubChem CID62309110
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name(2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid
SMILESCc1cccc(CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)n1
InChIInChI=1S/C13H17N3O5/c1-8-3-2-4-9(15-8)7-14-13(21)16-10(12(19)20)5-6-11(17)18/h2-4,10H,5-7H2,1H3,(H,17,18)(H,19,20)(H2,14,16,21)/t10-/m0/s1
InChIKeyVKVOPEDVXHSYMI-JTQLQIEISA-N
XLogP0.51
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]hexanoic acid
CID 62308244
2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55057146
(2R)-4-amino-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827478
(2S)-4-amino-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719224
(2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63304824
4-methyl-5-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 82015095
(2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 62306858
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid
CID 61189681
(2S)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]pentanedioic acid
CID 106374550
(2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid
CID 106005543
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(6-methyl-2-pyridinyl)methyl]urea
CID 99635583
2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid
CID 55175256

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid (CID 62309110) is (2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid is Cc1cccc(CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)n1.
What is the InChIKey of (2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid?
The InChIKey is VKVOPEDVXHSYMI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8-3-2-4-9(15-8)7-14-13(21)16-10(12(19)20)5-6-11(17)18/h2-4,10H,5-7H2,1H3,(H,17,18)(H,19,20)(H2,14,16,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid?
(2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid has a molecular weight of 295.29 g/mol, XLogP of 0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 62309110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).