2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid

C26H30N2O7 — CID 118650117

IUPAC2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)CC(=O)N(CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O
InChIInChI=1S/C26H30N2O7/c1-26(2,3)35-24(32)14-22(29)28(15-23(30)31)13-12-27-25(33)34-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21H,12-16H2,1-3H3,(H,27,33)(H,30,31)
InChIKeyOXWJYYQTIGBOPK-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.17
Rot. Bonds9

About 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid

2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid (PubChem CID 118650117) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid
PubChem CID118650117
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)CC(=O)N(CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O
InChIInChI=1S/C26H30N2O7/c1-26(2,3)35-24(32)14-22(29)28(15-23(30)31)13-12-27-25(33)34-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21H,12-16H2,1-3H3,(H,27,33)(H,30,31)
InChIKeyOXWJYYQTIGBOPK-UHFFFAOYSA-N
XLogP3.17
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 177475678
tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-(2-phenylacetyl)amino]acetate
CID 15450756
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(tritylamino)acetyl]amino]acetic acid
CID 58612576
2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylcarbamic acid
CID 170354070
2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]acetic acid
CID 10836802
tert-butyl N-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-[2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl-[2-oxo-2-[[6-oxo-6-(propylamino)hexyl]amino]ethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethyl]carbamate
CID 59809078
2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
CID 90195944
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-(2-hydroxy-5-methyl-6-oxo-1,2-dihydropyrimidin-3-yl)acetyl]amino]acetic acid
CID 70214545
tert-butyl 2-[(9H-fluoren-9-ylmethoxycarbonylamino)-(2-methylpropyl)amino]acetate
CID 101025397
2-[[2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
CID 71722646
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006
tert-butyl N-[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
CID 170946250

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid?
The IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid (CID 118650117) is 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid?
The canonical SMILES for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid is CC(C)(C)OC(=O)CC(=O)N(CCNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)O.
What is the InChIKey of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid?
The InChIKey is OXWJYYQTIGBOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O7/c1-26(2,3)35-24(32)14-22(29)28(15-23(30)31)13-12-27-25(33)34-16-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,21H,12-16H2,1-3H3,(H,27,33)(H,30,31).
What are the key properties of 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid?
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid has a molecular weight of 482.53 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]acetic acid is sourced from PubChem (CID 118650117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).