(3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid

C23H29N3O3 — CID 162650474

IUPAC(3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid
SMILESCN(CCCCc1ccc2c(n1)NCCC2)C(=O)[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C23H29N3O3/c1-26(23(29)20(16-21(27)28)17-8-3-2-4-9-17)15-6-5-11-19-13-12-18-10-7-14-24-22(18)25-19/h2-4,8-9,12-13,20H,5-7,10-11,14-16H2,1H3,(H,24,25)(H,27,28)/t20-/m0/s1
InChIKeyZJWWIXPWIBPUOV-FQEVSTJZSA-N
MW395.50 g/mol
LogP3.48
Rot. Bonds9

About (3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid

(3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid (PubChem CID 162650474) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid
PubChem CID162650474
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid
SMILESCN(CCCCc1ccc2c(n1)NCCC2)C(=O)[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C23H29N3O3/c1-26(23(29)20(16-21(27)28)17-8-3-2-4-9-17)15-6-5-11-19-13-12-18-10-7-14-24-22(18)25-19/h2-4,8-9,12-13,20H,5-7,10-11,14-16H2,1H3,(H,24,25)(H,27,28)/t20-/m0/s1
InChIKeyZJWWIXPWIBPUOV-FQEVSTJZSA-N
XLogP3.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid?
The IUPAC name of (3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid (CID 162650474) is (3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid.
What is the SMILES notation for (3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid?
The canonical SMILES for (3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid is CN(CCCCc1ccc2c(n1)NCCC2)C(=O)[C@@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid?
The InChIKey is ZJWWIXPWIBPUOV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-26(23(29)20(16-21(27)28)17-8-3-2-4-9-17)15-6-5-11-19-13-12-18-10-7-14-24-22(18)25-19/h2-4,8-9,12-13,20H,5-7,10-11,14-16H2,1H3,(H,24,25)(H,27,28)/t20-/m0/s1.
What are the key properties of (3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid?
(3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-oxo-3-phenylbutanoic acid is sourced from PubChem (CID 162650474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).