3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid

C14H20ClN3O3 — CID 62825947

IUPAC3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CN(C)c1ccc(Cl)cn1
InChIInChI=1S/C14H20ClN3O3/c1-4-18(8-10(2)14(20)21)13(19)9-17(3)12-6-5-11(15)7-16-12/h5-7,10H,4,8-9H2,1-3H3,(H,20,21)
InChIKeyNHHQXCPCCPVKAA-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.74
Rot. Bonds7

About 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid

3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 62825947) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid
PubChem CID62825947
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CN(C)c1ccc(Cl)cn1
InChIInChI=1S/C14H20ClN3O3/c1-4-18(8-10(2)14(20)21)13(19)9-17(3)12-6-5-11(15)7-16-12/h5-7,10H,4,8-9H2,1-3H3,(H,20,21)
InChIKeyNHHQXCPCCPVKAA-UHFFFAOYSA-N
XLogP1.74
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid
CID 82319223
3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
CID 82320041
(2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid
CID 107563108
3-[ethyl-(2-pyridin-2-ylacetyl)amino]-2-methylpropanoic acid
CID 55123242
3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82320174
2-[(5-chloro-2-pyridinyl)-methylamino]propanoic acid
CID 120964121
3-[[2-(2,4-dichlorophenyl)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62827019
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914456
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
2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-methylamino]-N-phenylacetamide
CID 51091626
5-chloro-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-4-carboxylic acid
CID 114919354

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid (CID 62825947) is 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)CN(C)c1ccc(Cl)cn1.
What is the InChIKey of 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is NHHQXCPCCPVKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-4-18(8-10(2)14(20)21)13(19)9-17(3)12-6-5-11(15)7-16-12/h5-7,10H,4,8-9H2,1-3H3,(H,20,21).
What are the key properties of 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid?
3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 313.79 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62825947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).