(2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid

C28H28N2O5 — CID 165446804

IUPAC(2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1)C(=O)O
InChIInChI=1S/C28H28N2O5/c1-17(2)26(27(32)33)30-25(31)15-18-8-7-9-19(14-18)29-28(34)35-16-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h3-14,17,24,26H,15-16H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t26-/m1/s1
InChIKeyZOPIRSAEIFYKGX-AREMUKBSSA-N
MW472.54 g/mol
LogP4.82
Rot. Bonds8

About (2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid

(2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 165446804) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid
PubChem CID165446804
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1)C(=O)O
InChIInChI=1S/C28H28N2O5/c1-17(2)26(27(32)33)30-25(31)15-18-8-7-9-19(14-18)29-28(34)35-16-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h3-14,17,24,26H,15-16H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t26-/m1/s1
InChIKeyZOPIRSAEIFYKGX-AREMUKBSSA-N
XLogP4.82
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
benzyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]carbamate
CID 141445074
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
(2R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]-3-methylbutanoic acid
CID 165461568
tert-butyl 2-[3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]acetate
CID 175509775
(2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid
CID 165494965
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
(4-methylphenyl)methyl (2S)-2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]benzoyl]amino]-3-methylbutanoate
CID 59174158
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid (CID 165446804) is (2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is ZOPIRSAEIFYKGX-AREMUKBSSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-17(2)26(27(32)33)30-25(31)15-18-8-7-9-19(14-18)29-28(34)35-16-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h3-14,17,24,26H,15-16H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t26-/m1/s1.
What are the key properties of (2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 472.54 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 165446804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).