methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C30H40N2O6 — CID 137379313

IUPACmethyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)NC(=O)C(C)(CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H40N2O6/c1-19(2)16-30(6,27(34)31-25(26(33)36-7)18-38-29(3,4)5)32-28(35)37-17-24-22-14-10-8-12-20(22)21-13-9-11-15-23(21)24/h8-15,19,24-25H,16-18H2,1-7H3,(H,31,34)(H,32,35)
InChIKeyKALWVSKBHBYPQV-UHFFFAOYSA-N
MW524.66 g/mol
LogP4.80
Rot. Bonds10

About methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 137379313) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID137379313
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Namemethyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)NC(=O)C(C)(CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H40N2O6/c1-19(2)16-30(6,27(34)31-25(26(33)36-7)18-38-29(3,4)5)32-28(35)37-17-24-22-14-10-8-12-20(22)21-13-9-11-15-23(21)24/h8-15,19,24-25H,16-18H2,1-7H3,(H,31,34)(H,32,35)
InChIKeyKALWVSKBHBYPQV-UHFFFAOYSA-N
XLogP4.80
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 101161019
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 11248754
S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate
CID 102048599
(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 177450535
9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate
CID 175773392
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate
CID 138478651
methyl (2S)-5-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 167321881
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]benzoic acid
CID 11113866
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
9H-fluoren-9-ylmethyl N-(1-fluoro-2-methyl-1-oxobutan-2-yl)carbamate
CID 10315254
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 175747686

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 137379313) is methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)C(COC(C)(C)C)NC(=O)C(C)(CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is KALWVSKBHBYPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-19(2)16-30(6,27(34)31-25(26(33)36-7)18-38-29(3,4)5)32-28(35)37-17-24-22-14-10-8-12-20(22)21-13-9-11-15-23(21)24/h8-15,19,24-25H,16-18H2,1-7H3,(H,31,34)(H,32,35).
What are the key properties of methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 524.66 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 137379313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).