(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C27H31N3O4 — CID 68901306

IUPAC(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)n1
InChIInChI=1S/C27H31N3O4/c1-17-14-18(2)25(19(3)15-17)26(31)30-23(27(32)33)16-20-8-10-22(11-9-20)34-13-12-21-6-5-7-24(28-4)29-21/h5-11,14-15,23H,12-13,16H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyCJYMQDSGVRJJGX-QHCPKHFHSA-N
MW461.56 g/mol
LogP4.10
Rot. Bonds10

About (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 68901306) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID68901306
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)n1
InChIInChI=1S/C27H31N3O4/c1-17-14-18(2)25(19(3)15-17)26(31)30-23(27(32)33)16-20-8-10-22(11-9-20)34-13-12-21-6-5-7-24(28-4)29-21/h5-11,14-15,23H,12-13,16H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyCJYMQDSGVRJJGX-QHCPKHFHSA-N
XLogP4.10
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid
CID 25025933
(2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25184627
(2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68898749
(2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25026134
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 69243992
(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25184417
(2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866692
(2S)-2-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68900265
(2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24864727
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665311
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866003
3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid
CID 70115234

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 68901306) is (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is CJYMQDSGVRJJGX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-17-14-18(2)25(19(3)15-17)26(31)30-23(27(32)33)16-20-8-10-22(11-9-20)34-13-12-21-6-5-7-24(28-4)29-21/h5-11,14-15,23H,12-13,16H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 68901306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).