(2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid

C13H18ClN3O3 — CID 107563108

IUPAC(2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)CN(C)c1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C13H18ClN3O3/c1-3-4-10(13(19)20)16-12(18)8-17(2)11-6-5-9(14)7-15-11/h5-7,10H,3-4,8H2,1-2H3,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyXRKRGBGAQCKSAD-SNVBAGLBSA-N
MW299.76 g/mol
LogP1.54
Rot. Bonds7

About (2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid

(2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid (PubChem CID 107563108) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is (2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid
PubChem CID107563108
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name(2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)CN(C)c1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C13H18ClN3O3/c1-3-4-10(13(19)20)16-12(18)8-17(2)11-6-5-9(14)7-15-11/h5-7,10H,3-4,8H2,1-2H3,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyXRKRGBGAQCKSAD-SNVBAGLBSA-N
XLogP1.54
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid?
The IUPAC name of (2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid (CID 107563108) is (2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid is CCC[C@@H](NC(=O)CN(C)c1ccc(Cl)cn1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid?
The InChIKey is XRKRGBGAQCKSAD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-3-4-10(13(19)20)16-12(18)8-17(2)11-6-5-9(14)7-15-11/h5-7,10H,3-4,8H2,1-2H3,(H,16,18)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid?
(2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid has a molecular weight of 299.76 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 107563108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).