(2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C24H30N4O4 — CID 153475025

IUPAC(2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESO=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccccn1
InChIInChI=1S/C24H30N4O4/c29-23(20-5-1-2-11-25-20)28-21(24(30)31)10-13-32-19-14-16(15-19)6-8-18-9-7-17-4-3-12-26-22(17)27-18/h1-2,5,7,9,11,16,19,21H,3-4,6,8,10,12-15H2,(H,26,27)(H,28,29)(H,30,31)/t16?,19?,21-/m0/s1
InChIKeyDXSAJEJULNERIL-IOYBJCICSA-N
MW438.53 g/mol
LogP2.84
Rot. Bonds10

About (2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 153475025) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is (2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID153475025
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name(2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESO=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccccn1
InChIInChI=1S/C24H30N4O4/c29-23(20-5-1-2-11-25-20)28-21(24(30)31)10-13-32-19-14-16(15-19)6-8-18-9-7-17-4-3-12-26-22(17)27-18/h1-2,5,7,9,11,16,19,21H,3-4,6,8,10,12-15H2,(H,26,27)(H,28,29)(H,30,31)/t16?,19?,21-/m0/s1
InChIKeyDXSAJEJULNERIL-IOYBJCICSA-N
XLogP2.84
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462286
(2S)-2-[(3-chlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462612
(2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462579
2-[(3-chloro-2-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462256
(2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153153214
2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462360
(2S)-2-[(4-phenylcyclohexyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462126
(2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462331
(2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462402
2-[(3-chloro-5-methoxypyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462649
(2S)-2-[(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462300
(2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of (2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 153475025) is (2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for (2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for (2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccccn1.
What is the InChIKey of (2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is DXSAJEJULNERIL-IOYBJCICSA-N. The full InChI is InChI=1S/C24H30N4O4/c29-23(20-5-1-2-11-25-20)28-21(24(30)31)10-13-32-19-14-16(15-19)6-8-18-9-7-17-4-3-12-26-22(17)27-18/h1-2,5,7,9,11,16,19,21H,3-4,6,8,10,12-15H2,(H,26,27)(H,28,29)(H,30,31)/t16?,19?,21-/m0/s1.
What are the key properties of (2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
(2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 438.53 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 153475025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).