(2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid

C28H36N2O5 — CID 170225875

IUPAC(2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)C(=O)C(C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H36N2O5/c1-17(2)15-24(27(32)33)29(5)26(31)25(18(3)4)30(6)28(34)35-16-23-21-13-9-7-11-19(21)20-12-8-10-14-22(20)23/h7-14,17-18,23-25H,15-16H2,1-6H3,(H,32,33)/t24-,25?/m0/s1
InChIKeyRFLAGMBRIQJHDI-SKCDSABHSA-N
MW480.61 g/mol
LogP4.85
Rot. Bonds9

About (2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid

(2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid (PubChem CID 170225875) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid
PubChem CID170225875
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name(2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)C(=O)C(C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H36N2O5/c1-17(2)15-24(27(32)33)29(5)26(31)25(18(3)4)30(6)28(34)35-16-23-21-13-9-7-11-19(21)20-12-8-10-14-22(20)23/h7-14,17-18,23-25H,15-16H2,1-6H3,(H,32,33)/t24-,25?/m0/s1
InChIKeyRFLAGMBRIQJHDI-SKCDSABHSA-N
XLogP4.85
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic 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
(3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid
CID 167140710
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]butanedioic acid
CID 175747681
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
methyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methylpentanoate
CID 46930137
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid
CID 11636178
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid (CID 170225875) is (2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(C)C(=O)C(C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid?
The InChIKey is RFLAGMBRIQJHDI-SKCDSABHSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-17(2)15-24(27(32)33)29(5)26(31)25(18(3)4)30(6)28(34)35-16-23-21-13-9-7-11-19(21)20-12-8-10-14-22(20)23/h7-14,17-18,23-25H,15-16H2,1-6H3,(H,32,33)/t24-,25?/m0/s1.
What are the key properties of (2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid?
(2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid has a molecular weight of 480.61 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 170225875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).