(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid

C25H25N3O4 — CID 75412512

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid
SMILESO=C(N[C@@H](CCCNc1ccccn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H25N3O4/c29-24(30)22(12-7-15-27-23-13-5-6-14-26-23)28-25(31)32-16-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-6,8-11,13-14,21-22H,7,12,15-16H2,(H,26,27)(H,28,31)(H,29,30)/t22-/m0/s1
InChIKeyIYEJDOMBOVEXCA-QFIPXVFZSA-N
MW431.49 g/mol
LogP4.27
Rot. Bonds9

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid (PubChem CID 75412512) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid
PubChem CID75412512
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid
SMILESO=C(N[C@@H](CCCNc1ccccn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H25N3O4/c29-24(30)22(12-7-15-27-23-13-5-6-14-26-23)28-25(31)32-16-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-6,8-11,13-14,21-22H,7,12,15-16H2,(H,26,27)(H,28,31)(H,29,30)/t22-/m0/s1
InChIKeyIYEJDOMBOVEXCA-QFIPXVFZSA-N
XLogP4.27
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid (CID 75412512) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid is O=C(N[C@@H](CCCNc1ccccn1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid?
The InChIKey is IYEJDOMBOVEXCA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N3O4/c29-24(30)22(12-7-15-27-23-13-5-6-14-26-23)28-25(31)32-16-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-6,8-11,13-14,21-22H,7,12,15-16H2,(H,26,27)(H,28,31)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid has a molecular weight of 431.49 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(pyridin-2-ylamino)pentanoic acid is sourced from PubChem (CID 75412512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).