(2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid

C31H33N3O4 — CID 10436412

IUPAC(2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid
SMILESO=C(O)[C@H](COCc1cc(CCCCCn2c3ccccc3c3ccccc32)no1)NCc1ccccc1
InChIInChI=1S/C31H33N3O4/c35-31(36)28(32-20-23-11-3-1-4-12-23)22-37-21-25-19-24(33-38-25)13-5-2-10-18-34-29-16-8-6-14-26(29)27-15-7-9-17-30(27)34/h1,3-4,6-9,11-12,14-17,19,28,32H,2,5,10,13,18,20-22H2,(H,35,36)/t28-/m0/s1
InChIKeyFEJUNOIUKOZXMH-NDEPHWFRSA-N
MW511.62 g/mol
LogP5.96
Rot. Bonds14

About (2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid

(2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid (PubChem CID 10436412) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid
PubChem CID10436412
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name(2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid
SMILESO=C(O)[C@H](COCc1cc(CCCCCn2c3ccccc3c3ccccc32)no1)NCc1ccccc1
InChIInChI=1S/C31H33N3O4/c35-31(36)28(32-20-23-11-3-1-4-12-23)22-37-21-25-19-24(33-38-25)13-5-2-10-18-34-29-16-8-6-14-26(29)27-15-7-9-17-30(27)34/h1,3-4,6-9,11-12,14-17,19,28,32H,2,5,10,13,18,20-22H2,(H,35,36)/t28-/m0/s1
InChIKeyFEJUNOIUKOZXMH-NDEPHWFRSA-N
XLogP5.96
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid?
The IUPAC name of (2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid (CID 10436412) is (2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid.
What is the SMILES notation for (2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid?
The canonical SMILES for (2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid is O=C(O)[C@H](COCc1cc(CCCCCn2c3ccccc3c3ccccc32)no1)NCc1ccccc1.
What is the InChIKey of (2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid?
The InChIKey is FEJUNOIUKOZXMH-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33N3O4/c35-31(36)28(32-20-23-11-3-1-4-12-23)22-37-21-25-19-24(33-38-25)13-5-2-10-18-34-29-16-8-6-14-26(29)27-15-7-9-17-30(27)34/h1,3-4,6-9,11-12,14-17,19,28,32H,2,5,10,13,18,20-22H2,(H,35,36)/t28-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid?
(2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid has a molecular weight of 511.62 g/mol, XLogP of 5.96, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid is sourced from PubChem (CID 10436412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).