(2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid

C27H36N4O4 — CID 146208964

IUPAC(2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
SMILESCC(C)(C(=O)N[C@@H](CCN1CC(OCCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccccc1
InChIInChI=1S/C27H36N4O4/c1-27(2,20-8-4-3-5-9-20)26(34)30-23(25(32)33)12-15-31-17-22(18-31)35-16-13-21-11-10-19-7-6-14-28-24(19)29-21/h3-5,8-11,22-23H,6-7,12-18H2,1-2H3,(H,28,29)(H,30,34)(H,32,33)/t23-/m0/s1
InChIKeyOXIVRPFRVXVLGY-QHCPKHFHSA-N
MW480.61 g/mol
LogP2.62
Rot. Bonds11

About (2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid

(2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (PubChem CID 146208964) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
PubChem CID146208964
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name(2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
SMILESCC(C)(C(=O)N[C@@H](CCN1CC(OCCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccccc1
InChIInChI=1S/C27H36N4O4/c1-27(2,20-8-4-3-5-9-20)26(34)30-23(25(32)33)12-15-31-17-22(18-31)35-16-13-21-11-10-19-7-6-14-28-24(19)29-21/h3-5,8-11,22-23H,6-7,12-18H2,1-2H3,(H,28,29)(H,30,34)(H,32,33)/t23-/m0/s1
InChIKeyOXIVRPFRVXVLGY-QHCPKHFHSA-N
XLogP2.62
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (CID 146208964) is (2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid is CC(C)(C(=O)N[C@@H](CCN1CC(OCCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?
The InChIKey is OXIVRPFRVXVLGY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-27(2,20-8-4-3-5-9-20)26(34)30-23(25(32)33)12-15-31-17-22(18-31)35-16-13-21-11-10-19-7-6-14-28-24(19)29-21/h3-5,8-11,22-23H,6-7,12-18H2,1-2H3,(H,28,29)(H,30,34)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?
(2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid has a molecular weight of 480.61 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methyl-2-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid is sourced from PubChem (CID 146208964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).