4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid

C28H34N2O5 — CID 178199282

IUPAC4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)[C@H]1CCCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34N2O5/c1-30(17-9-16-26(31)32)27(33)23-14-3-2-4-15-25(23)29-28(34)35-18-24-21-12-7-5-10-19(21)20-11-6-8-13-22(20)24/h5-8,10-13,23-25H,2-4,9,14-18H2,1H3,(H,29,34)(H,31,32)/t23-,25+/m0/s1
InChIKeyFAXYXYZXVRTGAQ-UKILVPOCSA-N
MW478.59 g/mol
LogP4.80
Rot. Bonds8

About 4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid

4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid (PubChem CID 178199282) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid
PubChem CID178199282
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)[C@H]1CCCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34N2O5/c1-30(17-9-16-26(31)32)27(33)23-14-3-2-4-15-25(23)29-28(34)35-18-24-21-12-7-5-10-19(21)20-11-6-8-13-22(20)24/h5-8,10-13,23-25H,2-4,9,14-18H2,1H3,(H,29,34)(H,31,32)/t23-,25+/m0/s1
InChIKeyFAXYXYZXVRTGAQ-UKILVPOCSA-N
XLogP4.80
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid with MolForge

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Related Compounds

5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-methylamino]pentanoic acid
CID 178194052
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
2-[ethyl-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]acetic acid
CID 178195865
1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]cyclopropane-1-carboxylic acid
CID 178195976
5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid
CID 178191909
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-methylamino]propanoic acid
CID 178193517
2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-propylamino]acetic acid
CID 178198194
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-(2-hydroxyethyl)amino]acetic acid
CID 178196151
2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-(2-methylsulfanylethyl)amino]acetic acid
CID 178199257
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 86295180

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid (CID 178199282) is 4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)[C@H]1CCCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid?
The InChIKey is FAXYXYZXVRTGAQ-UKILVPOCSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-30(17-9-16-26(31)32)27(33)23-14-3-2-4-15-25(23)29-28(34)35-18-24-21-12-7-5-10-19(21)20-11-6-8-13-22(20)24/h5-8,10-13,23-25H,2-4,9,14-18H2,1H3,(H,29,34)(H,31,32)/t23-,25+/m0/s1.
What are the key properties of 4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid?
4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid has a molecular weight of 478.59 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 178199282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).