(2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid

C27H38N4O4 — CID 175196998

IUPAC(2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid
SMILESCC1=CC(C)(C2CC(CCc3ccc4c(n3)NCCC4)C2)N(C(=O)N[C@@H](CCO)C(=O)O)C(C)=C1
InChIInChI=1S/C27H38N4O4/c1-17-13-18(2)31(26(35)30-23(10-12-32)25(33)34)27(3,16-17)21-14-19(15-21)6-8-22-9-7-20-5-4-11-28-24(20)29-22/h7,9,13,16,19,21,23,32H,4-6,8,10-12,14-15H2,1-3H3,(H,28,29)(H,30,35)(H,33,34)/t19?,21?,23-,27?/m0/s1
InChIKeyPJEHWCWAJXJMML-IWGWXOJESA-N
MW482.63 g/mol
LogP3.87
Rot. Bonds8

About (2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid

(2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid (PubChem CID 175196998) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid
PubChem CID175196998
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name(2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid
SMILESCC1=CC(C)(C2CC(CCc3ccc4c(n3)NCCC4)C2)N(C(=O)N[C@@H](CCO)C(=O)O)C(C)=C1
InChIInChI=1S/C27H38N4O4/c1-17-13-18(2)31(26(35)30-23(10-12-32)25(33)34)27(3,16-17)21-14-19(15-21)6-8-22-9-7-20-5-4-11-28-24(20)29-22/h7,9,13,16,19,21,23,32H,4-6,8,10-12,14-15H2,1-3H3,(H,28,29)(H,30,35)(H,33,34)/t19?,21?,23-,27?/m0/s1
InChIKeyPJEHWCWAJXJMML-IWGWXOJESA-N
XLogP3.87
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

4-hydroxy-2-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid
CID 166706878
2-[[1-acetyl-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462468
(2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462235
(2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153153214
(2S)-2-[[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483588
(2S)-2-[(4-methyloxane-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462133
(2S)-2-[[1-(6-methyl-2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462686
(2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]butanoic acid
CID 146462626
(2S)-2-[(3-methyl-1-methylsulfonylazetidin-3-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462194
(2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[[4-(trifluoromethyl)oxane-4-carbonyl]amino]butanoic acid
CID 146462684
2-[[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462536
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid
CID 134500433

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid (CID 175196998) is (2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid is CC1=CC(C)(C2CC(CCc3ccc4c(n3)NCCC4)C2)N(C(=O)N[C@@H](CCO)C(=O)O)C(C)=C1.
What is the InChIKey of (2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid?
The InChIKey is PJEHWCWAJXJMML-IWGWXOJESA-N. The full InChI is InChI=1S/C27H38N4O4/c1-17-13-18(2)31(26(35)30-23(10-12-32)25(33)34)27(3,16-17)21-14-19(15-21)6-8-22-9-7-20-5-4-11-28-24(20)29-22/h7,9,13,16,19,21,23,32H,4-6,8,10-12,14-15H2,1-3H3,(H,28,29)(H,30,35)(H,33,34)/t19?,21?,23-,27?/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid?
(2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid has a molecular weight of 482.63 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[[2,4,6-trimethyl-2-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]pyridine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 175196998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).