2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid

C22H27ClN2O5 — CID 155162876

IUPAC2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(Cc1ccc(-c2nccc(OCC)c2Cl)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H27ClN2O5/c1-3-5-16(21(26)27)13-25-17(22(28)29)12-14-6-8-15(9-7-14)20-19(23)18(30-4-2)10-11-24-20/h6-11,16-17,25H,3-5,12-13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyWLGMXUXDCRDEPM-UHFFFAOYSA-N
MW434.92 g/mol
LogP3.89
Rot. Bonds12

About 2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid

2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid (PubChem CID 155162876) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is 2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid
PubChem CID155162876
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC Name2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(Cc1ccc(-c2nccc(OCC)c2Cl)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H27ClN2O5/c1-3-5-16(21(26)27)13-25-17(22(28)29)12-14-6-8-15(9-7-14)20-19(23)18(30-4-2)10-11-24-20/h6-11,16-17,25H,3-5,12-13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyWLGMXUXDCRDEPM-UHFFFAOYSA-N
XLogP3.89
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid with MolForge

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Related Compounds

2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid
CID 70085841
(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid
CID 66879127
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120510754
2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]pentanoic acid
CID 65218537
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 68754713
(2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796468
(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138647481

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid (CID 155162876) is 2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid is CCCC(CNC(Cc1ccc(-c2nccc(OCC)c2Cl)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid?
The InChIKey is WLGMXUXDCRDEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5/c1-3-5-16(21(26)27)13-25-17(22(28)29)12-14-6-8-15(9-7-14)20-19(23)18(30-4-2)10-11-24-20/h6-11,16-17,25H,3-5,12-13H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid?
2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid has a molecular weight of 434.92 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 155162876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).