methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate

C26H32N2O5 — CID 102417698

IUPACmethyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)C(=O)C(C)(C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H32N2O5/c1-16(2)22(23(29)32-6)28(5)24(30)26(3,4)27-25(31)33-15-21-19-13-9-7-11-17(19)18-12-8-10-14-20(18)21/h7-14,16,21-22H,15H2,1-6H3,(H,27,31)/t22-/m0/s1
InChIKeyUMHACJXSQCITRB-QFIPXVFZSA-N
MW452.55 g/mol
LogP3.96
Rot. Bonds7

About methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate

methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate (PubChem CID 102417698) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate
PubChem CID102417698
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Namemethyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)C(=O)C(C)(C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H32N2O5/c1-16(2)22(23(29)32-6)28(5)24(30)26(3,4)27-25(31)33-15-21-19-13-9-7-11-17(19)18-12-8-10-14-20(18)21/h7-14,16,21-22H,15H2,1-6H3,(H,27,31)/t22-/m0/s1
InChIKeyUMHACJXSQCITRB-QFIPXVFZSA-N
XLogP3.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate with MolForge

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 6950285
(2,3,4,5,6-pentafluorophenyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 56777312
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 101161019
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 175742842
9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate
CID 11049857
2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 63310465
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971
(3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dimethylpentanoic acid
CID 155270949
9H-fluoren-9-ylmethyl N-(1-methoxy-2-methylpropyl)carbamate
CID 102466963
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate
CID 118536459

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate (CID 102417698) is methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N(C)C(=O)C(C)(C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate?
The InChIKey is UMHACJXSQCITRB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-16(2)22(23(29)32-6)28(5)24(30)26(3,4)27-25(31)33-15-21-19-13-9-7-11-17(19)18-12-8-10-14-20(18)21/h7-14,16,21-22H,15H2,1-6H3,(H,27,31)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate?
methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate has a molecular weight of 452.55 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 102417698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).