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

C28H38N4O4 — CID 146209203

IUPAC(2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
SMILESCC(C)(Cc1ccccc1)C(=O)N[C@@H](CCN1CC(OCCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C28H38N4O4/c1-28(2,17-20-7-4-3-5-8-20)27(35)31-24(26(33)34)12-15-32-18-23(19-32)36-16-13-22-11-10-21-9-6-14-29-25(21)30-22/h3-5,7-8,10-11,23-24H,6,9,12-19H2,1-2H3,(H,29,30)(H,31,35)(H,33,34)/t24-/m0/s1
InChIKeyDNLXPLTUMJPGRM-DEOSSOPVSA-N
MW494.64 g/mol
LogP2.91
Rot. Bonds12

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

(2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (PubChem CID 146209203) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is (2S)-2-[(2,2-dimethyl-3-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-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
PubChem CID146209203
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Name(2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
SMILESCC(C)(Cc1ccccc1)C(=O)N[C@@H](CCN1CC(OCCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C28H38N4O4/c1-28(2,17-20-7-4-3-5-8-20)27(35)31-24(26(33)34)12-15-32-18-23(19-32)36-16-13-22-11-10-21-9-6-14-29-25(21)30-22/h3-5,7-8,10-11,23-24H,6,9,12-19H2,1-2H3,(H,29,30)(H,31,35)(H,33,34)/t24-/m0/s1
InChIKeyDNLXPLTUMJPGRM-DEOSSOPVSA-N
XLogP2.91
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-dimethyl-3-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-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (CID 146209203) is (2S)-2-[(2,2-dimethyl-3-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-[(2,2-dimethyl-3-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-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid is CC(C)(Cc1ccccc1)C(=O)N[C@@H](CCN1CC(OCCc2ccc3c(n2)NCCC3)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?
The InChIKey is DNLXPLTUMJPGRM-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-28(2,17-20-7-4-3-5-8-20)27(35)31-24(26(33)34)12-15-32-18-23(19-32)36-16-13-22-11-10-21-9-6-14-29-25(21)30-22/h3-5,7-8,10-11,23-24H,6,9,12-19H2,1-2H3,(H,29,30)(H,31,35)(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-2-[(2,2-dimethyl-3-phenylpropanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?
(2S)-2-[(2,2-dimethyl-3-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 494.64 g/mol, XLogP of 2.91, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2-dimethyl-3-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 146209203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).