2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid

C21H26N2O5 — CID 22143907

IUPAC2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCc1cccc(OCc2ccncc2)c1)C(=O)O
InChIInChI=1S/C21H26N2O5/c1-15(2)12-19(20(24)25)23(21(26)27)11-8-16-4-3-5-18(13-16)28-14-17-6-9-22-10-7-17/h3-7,9-10,13,15,19H,8,11-12,14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyAJZNXTICHIXOGY-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.68
Rot. Bonds10

About 2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid

2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 22143907) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid
PubChem CID22143907
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCc1cccc(OCc2ccncc2)c1)C(=O)O
InChIInChI=1S/C21H26N2O5/c1-15(2)12-19(20(24)25)23(21(26)27)11-8-16-4-3-5-18(13-16)28-14-17-6-9-22-10-7-17/h3-7,9-10,13,15,19H,8,11-12,14H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyAJZNXTICHIXOGY-UHFFFAOYSA-N
XLogP3.68
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[carboxy-[2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid
CID 70089482
6-[3-(pyridin-4-ylmethoxy)phenyl]hexan-1-ol;hydrochloride
CID 70510799
2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid
CID 22143921
(2R)-2-[(3-phenylmethoxyphenyl)methylamino]propanoic acid
CID 95003342
(2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid
CID 70087530
4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid
CID 71055489
1-phenylmethoxy-3-propylbenzene
CID 58977798
(2S)-2-amino-4-methyl-N-[3-(pyridin-3-ylmethoxy)phenyl]pentanamide
CID 119846196
3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid
CID 66527226
pyridin-4-ylmethyl N-[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate
CID 44543958
1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
CID 52501543
CID 59694590
CID 59694590

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid (CID 22143907) is 2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(CCc1cccc(OCc2ccncc2)c1)C(=O)O.
What is the InChIKey of 2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is AJZNXTICHIXOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-15(2)12-19(20(24)25)23(21(26)27)11-8-16-4-3-5-18(13-16)28-14-17-6-9-22-10-7-17/h3-7,9-10,13,15,19H,8,11-12,14H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid?
2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 386.45 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-[2-[3-(pyridin-4-ylmethoxy)phenyl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22143907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).