3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid

C27H32N2O6 — CID 178199406

IUPAC3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid
SMILESO=C(O)CCOCCNC(=O)[C@H]1CCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O6/c30-25(31)12-14-34-15-13-28-26(32)19-11-5-6-18(19)16-29-27(33)35-17-24-22-9-3-1-7-20(22)21-8-2-4-10-23(21)24/h1-4,7-10,18-19,24H,5-6,11-17H2,(H,28,32)(H,29,33)(H,30,31)/t18-,19-/m0/s1
InChIKeyFDYCVNVBMMSJDH-OALUTQOASA-N
MW480.56 g/mol
LogP3.55
Rot. Bonds11

About 3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid

3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid (PubChem CID 178199406) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid
PubChem CID178199406
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid
SMILESO=C(O)CCOCCNC(=O)[C@H]1CCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O6/c30-25(31)12-14-34-15-13-28-26(32)19-11-5-6-18(19)16-29-27(33)35-17-24-22-9-3-1-7-20(22)21-8-2-4-10-23(21)24/h1-4,7-10,18-19,24H,5-6,11-17H2,(H,28,32)(H,29,33)(H,30,31)/t18-,19-/m0/s1
InChIKeyFDYCVNVBMMSJDH-OALUTQOASA-N
XLogP3.55
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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]cyclopentane-1-carboxylic acid
CID 178195541
6-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 178195515
5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]hexanoic acid
CID 178192367
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
3-[2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]ethoxy]propanoic acid
CID 178192983
cis-(1S,3R)-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178198337
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid
CID 178193517
1-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid
CID 165468000
(2S,3S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]-3-methylpentanoic acid
CID 178192356

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid (CID 178199406) is 3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid is O=C(O)CCOCCNC(=O)[C@H]1CCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid?
The InChIKey is FDYCVNVBMMSJDH-OALUTQOASA-N. The full InChI is InChI=1S/C27H32N2O6/c30-25(31)12-14-34-15-13-28-26(32)19-11-5-6-18(19)16-29-27(33)35-17-24-22-9-3-1-7-20(22)21-8-2-4-10-23(21)24/h1-4,7-10,18-19,24H,5-6,11-17H2,(H,28,32)(H,29,33)(H,30,31)/t18-,19-/m0/s1.
What are the key properties of 3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid?
3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid has a molecular weight of 480.56 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]ethoxy]propanoic acid is sourced from PubChem (CID 178199406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).