(2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid

C24H24N2O6 — CID 90120158

IUPAC(2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)N1C(=O)CCC1=O
InChIInChI=1S/C24H24N2O6/c1-14(2)22(23(29)30)26(25-20(27)11-12-21(25)28)24(31)32-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19,22H,11-13H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyOBSOWKYSPJNPBR-QFIPXVFZSA-N
MW436.46 g/mol
LogP3.41
Rot. Bonds6

About (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid (PubChem CID 90120158) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid
PubChem CID90120158
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name(2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)N1C(=O)CCC1=O
InChIInChI=1S/C24H24N2O6/c1-14(2)22(23(29)30)26(25-20(27)11-12-21(25)28)24(31)32-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19,22H,11-13H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyOBSOWKYSPJNPBR-QFIPXVFZSA-N
XLogP3.41
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid
CID 165470994
(2S)-2-[cyclobutyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 69233050
2-[dicyclopropylmethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 102482416
2-[cyclopentyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 57367840
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 22259969
(2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid
CID 170225875
2-[9H-fluoren-9-ylmethoxycarbonyl(methoxycarbonyl)amino]propanoic acid
CID 174989747
2-cycloheptyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103695913
(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]butanedioic acid
CID 175747681
9H-fluoren-9-ylmethyl N-chloro-N-(1-oxopropan-2-yl)carbamate
CID 131964913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid (CID 90120158) is (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)N1C(=O)CCC1=O.
What is the InChIKey of (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid?
The InChIKey is OBSOWKYSPJNPBR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-14(2)22(23(29)30)26(25-20(27)11-12-21(25)28)24(31)32-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19,22H,11-13H2,1-2H3,(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid has a molecular weight of 436.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dioxopyrrolidin-1-yl)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 90120158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).