2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid

C23H26N2O6 — CID 175844377

IUPAC2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)NC(CN)(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H26N2O6/c1-22(2,3)31-21(29)25-23(13-24,19(26)27)20(28)30-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18H,12-13,24H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyRJABNENOIVTECR-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.65
Rot. Bonds6

About 2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid

2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid (PubChem CID 175844377) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid
PubChem CID175844377
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)NC(CN)(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H26N2O6/c1-22(2,3)31-21(29)25-23(13-24,19(26)27)20(28)30-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18H,12-13,24H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyRJABNENOIVTECR-UHFFFAOYSA-N
XLogP2.65
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 149436991
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
(2S)-2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-hydroxy-3-oxopropanoic acid
CID 178186306
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 56980534
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
2-amino-5-(9H-fluoren-9-ylmethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 71307548
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 25132218
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131697971

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid?
The IUPAC name of 2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid (CID 175844377) is 2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid is CC(C)(C)OC(=O)NC(CN)(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid?
The InChIKey is RJABNENOIVTECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-22(2,3)31-21(29)25-23(13-24,19(26)27)20(28)30-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18H,12-13,24H2,1-3H3,(H,25,29)(H,26,27).
What are the key properties of 2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid?
2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid has a molecular weight of 426.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid is sourced from PubChem (CID 175844377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).