dicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate

C37H53N3O7 — CID 142698035

IUPACdicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CO)C(=O)[O-]
InChIInChI=1S/C25H30N2O7.C12H23N/c1-25(2,3)34-14-21(22(29)26-20(12-28)23(30)31)27-24(32)33-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-11,19-21,28H,12-14H2,1-3H3,(H,26,29)(H,27,32)(H,30,31);11-13H,1-10H2
InChIKeyVJYQBKPWRBAINZ-UHFFFAOYSA-N
MW651.85 g/mol
LogP3.15
Rot. Bonds11

About dicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate

dicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate (PubChem CID 142698035) has the molecular formula C37H53N3O7 and a molecular weight of 651.85 g/mol. Its IUPAC name is dicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namedicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate
PubChem CID142698035
Molecular FormulaC37H53N3O7
Molecular Weight651.85 g/mol
Exact Mass651.39
IUPAC Namedicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CO)C(=O)[O-]
InChIInChI=1S/C25H30N2O7.C12H23N/c1-25(2,3)34-14-21(22(29)26-20(12-28)23(30)31)27-24(32)33-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-11,19-21,28H,12-14H2,1-3H3,(H,26,29)(H,27,32)(H,30,31);11-13H,1-10H2
InChIKeyVJYQBKPWRBAINZ-UHFFFAOYSA-N
XLogP3.15
TPSA153.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.85
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]benzoic acid
CID 11113866
(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 177450535
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 175747686
S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate
CID 102048599
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-hydroxyethyl)amino]acetic acid
CID 165478135
(2R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 6921835
9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate
CID 71713845
9H-fluoren-9-ylmethyl N-[(2S)-3-cyclohexyl-1-[[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamate
CID 10842200
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7010380
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
4-[[(1R)-1-cycloheptylethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165482390

Frequently Asked Questions

What is the IUPAC name of dicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate?
The IUPAC name of dicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate (CID 142698035) is dicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for dicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for dicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate is C1CCC([NH2+]C2CCCCC2)CC1.CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CO)C(=O)[O-].
What is the InChIKey of dicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate?
The InChIKey is VJYQBKPWRBAINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7.C12H23N/c1-25(2,3)34-14-21(22(29)26-20(12-28)23(30)31)27-24(32)33-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-11,19-21,28H,12-14H2,1-3H3,(H,26,29)(H,27,32)(H,30,31);11-13H,1-10H2.
What are the key properties of dicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate?
dicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate has a molecular weight of 651.85 g/mol, XLogP of 3.15, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylazanium;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 142698035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).