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

C14H20ClN3O3 — CID 79813313

IUPAC2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)CN(C)c1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C14H20ClN3O3/c1-4-14(5-2,13(20)21)17-12(19)9-18(3)11-7-6-10(15)8-16-11/h6-8H,4-5,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyPIUYDJKZSWZSRS-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.93
Rot. Bonds7

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

2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid (PubChem CID 79813313) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid
PubChem CID79813313
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)CN(C)c1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C14H20ClN3O3/c1-4-14(5-2,13(20)21)17-12(19)9-18(3)11-7-6-10(15)8-16-11/h6-8H,4-5,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyPIUYDJKZSWZSRS-UHFFFAOYSA-N
XLogP1.93
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid with MolForge

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Related Compounds

2-[(5-chloro-2-pyridinyl)-methylamino]-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65114648
(2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid
CID 107563108
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103755798
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914456
methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate
CID 47363961
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(4-methyl-1H-pyrazol-5-yl)acetamide
CID 112691460
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(1H-pyrazol-4-yl)acetamide
CID 43540473
2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]cyclopentane-1-carboxylic acid
CID 64813048
2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 43353427
2-[(5-chloro-2-pyridinyl)-methylamino]-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 51108150
ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate
CID 61344211
2-[(5-chloro-2-pyridinyl)-methylamino]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 61343893

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid (CID 79813313) is 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)CN(C)c1ccc(Cl)cn1)C(=O)O.
What is the InChIKey of 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid?
The InChIKey is PIUYDJKZSWZSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-4-14(5-2,13(20)21)17-12(19)9-18(3)11-7-6-10(15)8-16-11/h6-8H,4-5,9H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid?
2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid has a molecular weight of 313.79 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79813313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).