(2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid

C27H28N4O3S — CID 86594970

IUPAC(2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C27H28N4O3S/c32-26(33)23(31-27-30-22-7-1-2-8-24(22)35-27)17-18-9-13-21(14-10-18)34-16-4-6-20-12-11-19-5-3-15-28-25(19)29-20/h1-2,7-14,23H,3-6,15-17H2,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyPRZLSZRUNFPKTM-QHCPKHFHSA-N
MW488.61 g/mol
LogP5.17
Rot. Bonds10

About (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid

(2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid (PubChem CID 86594970) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
PubChem CID86594970
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C27H28N4O3S/c32-26(33)23(31-27-30-22-7-1-2-8-24(22)35-27)17-18-9-13-21(14-10-18)34-16-4-6-20-12-11-19-5-3-15-28-25(19)29-20/h1-2,7-14,23H,3-6,15-17H2,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyPRZLSZRUNFPKTM-QHCPKHFHSA-N
XLogP5.17
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid (CID 86594970) is (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid is O=C(O)[C@H](Cc1ccc(OCCCc2ccc3c(n2)NCCC3)cc1)Nc1nc2ccccc2s1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
The InChIKey is PRZLSZRUNFPKTM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N4O3S/c32-26(33)23(31-27-30-22-7-1-2-8-24(22)35-27)17-18-9-13-21(14-10-18)34-16-4-6-20-12-11-19-5-3-15-28-25(19)29-20/h1-2,7-14,23H,3-6,15-17H2,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid?
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid has a molecular weight of 488.61 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylamino)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 86594970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).