2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid

C25H28N2O6 — CID 178192112

IUPAC2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid
SMILESCN(OCC(=O)O)C(=O)[C@H]1CCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H28N2O6/c1-27(33-15-23(28)29)24(30)17-12-6-7-16(17)13-26-25(31)32-14-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-5,8-11,16-17,22H,6-7,12-15H2,1H3,(H,26,31)(H,28,29)/t16-,17-/m0/s1
InChIKeyIAKAFAKBQKYEOQ-IRXDYDNUSA-N
MW452.51 g/mol
LogP3.42
Rot. Bonds8

About 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid

2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid (PubChem CID 178192112) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid
PubChem CID178192112
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid
SMILESCN(OCC(=O)O)C(=O)[C@H]1CCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H28N2O6/c1-27(33-15-23(28)29)24(30)17-12-6-7-16(17)13-26-25(31)32-14-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-5,8-11,16-17,22H,6-7,12-15H2,1H3,(H,26,31)(H,28,29)/t16-,17-/m0/s1
InChIKeyIAKAFAKBQKYEOQ-IRXDYDNUSA-N
XLogP3.42
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid with MolForge

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Related Compounds

3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid
CID 178193517
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid
CID 178202939
2-[cyclopropylmethyl-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]acetic acid
CID 178194077
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541
4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]butanoic acid
CID 178198425
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]hexanoic acid
CID 178192367
3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid
CID 178199406
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
trans-(1R,2S)-2-[[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178192151
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178192312

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid?
The IUPAC name of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid (CID 178192112) is 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid.
What is the SMILES notation for 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid?
The canonical SMILES for 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid is CN(OCC(=O)O)C(=O)[C@H]1CCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid?
The InChIKey is IAKAFAKBQKYEOQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-27(33-15-23(28)29)24(30)17-12-6-7-16(17)13-26-25(31)32-14-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h2-5,8-11,16-17,22H,6-7,12-15H2,1H3,(H,26,31)(H,28,29)/t16-,17-/m0/s1.
What are the key properties of 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid?
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid has a molecular weight of 452.51 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]-methylamino]oxyacetic acid is sourced from PubChem (CID 178192112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).