(3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid

C30H35N3O4S — CID 153388771

About (3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid

(3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 153388771) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is (3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
• PubChem CID: 153388771
• Molecular Formula: C30H35N3O4S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.23
• IUPAC Name: (3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
• SMILES: COc1ccc(C2=CCOCC2)cc1[C@H](CC(=O)O)Cc1csc(CCCc2ccc3c(n2)NCCC3)n1
• InChI: InChI=1S/C30H35N3O4S/c1-36-27-10-8-22(20-11-14-37-15-12-20)17-26(27)23(18-29(34)35)16-25-19-38-28(32-25)6-2-5-24-9-7-21-4-3-13-31-30(21)33-24/h7-11,17,19,23H,2-6,12-16,18H2,1H3,(H,31,33)(H,34,35)/t23-/m0/s1
• InChIKey: MJZLBTMTCYRNCP-QHCPKHFHSA-N
• XLogP: 5.68
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

The IUPAC name of (3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (CID 153388771) is (3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid.

What is the SMILES notation for (3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

The canonical SMILES for (3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid is COc1ccc(C2=CCOCC2)cc1[C@H](CC(=O)O)Cc1csc(CCCc2ccc3c(n2)NCCC3)n1.

What is the InChIKey of (3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

The InChIKey is MJZLBTMTCYRNCP-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-36-27-10-8-22(20-11-14-37-15-12-20)17-26(27)23(18-29(34)35)16-25-19-38-28(32-25)6-2-5-24-9-7-21-4-3-13-31-30(21)33-24/h7-11,17,19,23H,2-6,12-16,18H2,1H3,(H,31,33)(H,34,35)/t23-/m0/s1.

What are the key properties of (3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

(3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 533.69 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 153388771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).