(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid

C24H22N2O4 — CID 110284499

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid
SMILESCc1cccnc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H22N2O4/c1-15-7-6-12-25-21(15)13-22(23(27)28)26-24(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-12,20,22H,13-14H2,1H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyRUECRWSLLZKWGE-QFIPXVFZSA-N
MW402.45 g/mol
LogP3.92
Rot. Bonds6

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid (PubChem CID 110284499) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid
PubChem CID110284499
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid
SMILESCc1cccnc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H22N2O4/c1-15-7-6-12-25-21(15)13-22(23(27)28)26-24(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-12,20,22H,13-14H2,1H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyRUECRWSLLZKWGE-QFIPXVFZSA-N
XLogP3.92
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid (CID 110284499) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid is Cc1cccnc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid?
The InChIKey is RUECRWSLLZKWGE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-15-7-6-12-25-21(15)13-22(23(27)28)26-24(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-12,20,22H,13-14H2,1H3,(H,26,29)(H,27,28)/t22-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid has a molecular weight of 402.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-2-pyridinyl)propanoic acid is sourced from PubChem (CID 110284499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).