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

C25H33N3O4 — CID 25184415

IUPAC(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3CCCCC3C)C(=O)O)cc2)n1
InChIInChI=1S/C25H33N3O4/c1-17-6-3-4-8-21(17)24(29)28-22(25(30)31)16-18-10-12-20(13-11-18)32-15-14-19-7-5-9-23(26-2)27-19/h5,7,9-13,17,21-22H,3-4,6,8,14-16H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t17?,21?,22-/m0/s1
InChIKeyCDROWTZQLMBXDQ-IVXJCAOYSA-N
MW439.56 g/mol
LogP3.68
Rot. Bonds10

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

(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 25184415) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID25184415
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3CCCCC3C)C(=O)O)cc2)n1
InChIInChI=1S/C25H33N3O4/c1-17-6-3-4-8-21(17)24(29)28-22(25(30)31)16-18-10-12-20(13-11-18)32-15-14-19-7-5-9-23(26-2)27-19/h5,7,9-13,17,21-22H,3-4,6,8,14-16H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t17?,21?,22-/m0/s1
InChIKeyCDROWTZQLMBXDQ-IVXJCAOYSA-N
XLogP3.68
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

SB-273005
CID 9868426
(2-{4-[2-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl}-cyclopropyl)acetic acid
CID 10132697
(2,2-Dimethyl-3-{4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-phenyl}cyclopropyl)acetic acid
CID 22347519
N-(2,6-dichlorobenzoyl)-O-{2-[6-(methylamino)pyridin-2-yl]ethyl}-L-tyrosine
CID 24864898
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866515
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866516
(2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25025730
(2-{3-Fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylamino)propoxy]-phenyl}cyclopropyl)acetic acid
CID 44423882
O-[2-(6-aminopyridin-2-yl)ethyl]-N-[(2,6-dichlorophenyl)carbonyl]-L-tyrosine
CID 59665480
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 68901306
Bay-73-1449
CID 11743147
3-(4-Ethoxy-3-fluoro-phenyl)-3-(2-{2-oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-propionic acid
CID 10346321

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid (CID 25184415) is (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3CCCCC3C)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is CDROWTZQLMBXDQ-IVXJCAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-17-6-3-4-8-21(17)24(29)28-22(25(30)31)16-18-10-12-20(13-11-18)32-15-14-19-7-5-9-23(26-2)27-19/h5,7,9-13,17,21-22H,3-4,6,8,14-16H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t17?,21?,22-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid?
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 439.56 g/mol, XLogP of 3.68, 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-methylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 25184415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).