acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C26H31NO6 — CID 131675536

IUPACacetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)O.O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H27NO4.C2H4O2/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;1-2(3)4/h4-7,10-13,16,21-22H,1-3,8-9,14-15H2,(H,25,28)(H,26,27);1H3,(H,3,4)
InChIKeyYBNWFLCIYSQUNF-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.04
Rot. Bonds6

About acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 131675536) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Nameacetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID131675536
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Nameacetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)O.O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H27NO4.C2H4O2/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;1-2(3)4/h4-7,10-13,16,21-22H,1-3,8-9,14-15H2,(H,25,28)(H,26,27);1H3,(H,3,4)
InChIKeyYBNWFLCIYSQUNF-UHFFFAOYSA-N
XLogP5.04
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 140883550
3-(3,3-dimethylcyclobutyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 122240317
(2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 146013652
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid
CID 177277546
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
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid
CID 155821822
cyclopentyl (2R)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 122539263
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 103666746
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
5-cyclohexyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712576

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 131675536) is acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC(=O)O.O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is YBNWFLCIYSQUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4.C2H4O2/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;1-2(3)4/h4-7,10-13,16,21-22H,1-3,8-9,14-15H2,(H,25,28)(H,26,27);1H3,(H,3,4).
What are the key properties of acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 453.54 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 131675536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).