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

C22H27ClN2O5 — CID 70085841

IUPAC2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCCOc1ccnc(-c2ccc(C(CNC(CC(C)C)C(=O)O)C(=O)O)cc2)c1Cl
InChIInChI=1S/C22H27ClN2O5/c1-4-30-18-9-10-24-20(19(18)23)15-7-5-14(6-8-15)16(21(26)27)12-25-17(22(28)29)11-13(2)3/h5-10,13,16-17,25H,4,11-12H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyUMDLYHAKQMYVPY-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.06
Rot. Bonds11

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

2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 70085841) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is 2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid
PubChem CID70085841
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC Name2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid
SMILESCCOc1ccnc(-c2ccc(C(CNC(CC(C)C)C(=O)O)C(=O)O)cc2)c1Cl
InChIInChI=1S/C22H27ClN2O5/c1-4-30-18-9-10-24-20(19(18)23)15-7-5-14(6-8-15)16(21(26)27)12-25-17(22(28)29)11-13(2)3/h5-10,13,16-17,25H,4,11-12H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyUMDLYHAKQMYVPY-UHFFFAOYSA-N
XLogP4.06
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[1-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]methyl]pentanoic acid
CID 155162876
2-[[2-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70085119
2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70085837
2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70084937
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
2-[[2-carboxy-2-[4-[(3,5-dimethylphenyl)carbamoyl]phenyl]ethyl]amino]-4-methylpentanoic acid
CID 70087236
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66527405
2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid
CID 66940615
2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 70086148
2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66530968
2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid
CID 70088003
2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid
CID 112518760

Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid (CID 70085841) is 2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid is CCOc1ccnc(-c2ccc(C(CNC(CC(C)C)C(=O)O)C(=O)O)cc2)c1Cl.
What is the InChIKey of 2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is UMDLYHAKQMYVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5/c1-4-30-18-9-10-24-20(19(18)23)15-7-5-14(6-8-15)16(21(26)27)12-25-17(22(28)29)11-13(2)3/h5-10,13,16-17,25H,4,11-12H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid?
2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 434.92 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxy-2-[4-(3-chloro-4-ethoxy-2-pyridinyl)phenyl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70085841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).