3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid

C28H34N2O5 — CID 178202829

IUPAC3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)[C@H]1CCCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34N2O5/c1-28(2,16-25(31)32)30-26(33)22-14-4-3-5-15-24(22)29-27(34)35-17-23-20-12-8-6-10-18(20)19-11-7-9-13-21(19)23/h6-13,22-24H,3-5,14-17H2,1-2H3,(H,29,34)(H,30,33)(H,31,32)/t22-,24+/m0/s1
InChIKeyRWAISYVNGUVCIE-LADGPHEKSA-N
MW478.59 g/mol
LogP4.84
Rot. Bonds7

About 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid

3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid (PubChem CID 178202829) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid
PubChem CID178202829
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)[C@H]1CCCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34N2O5/c1-28(2,16-25(31)32)30-26(33)22-14-4-3-5-15-24(22)29-27(34)35-17-23-20-12-8-6-10-18(20)19-11-7-9-13-21(19)23/h6-13,22-24H,3-5,14-17H2,1-2H3,(H,29,34)(H,30,33)(H,31,32)/t22-,24+/m0/s1
InChIKeyRWAISYVNGUVCIE-LADGPHEKSA-N
XLogP4.84
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutanecarbonyl]amino]-3-methylbutanoic acid
CID 165478912
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-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 165495626
1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178191458
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
2-[1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropyl]acetic acid
CID 178196369
5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid
CID 178191909
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 178199189
(2R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]butanoic acid
CID 178195867
3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178191914
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-2,2-dimethylbutanoic acid
CID 165484240

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid (CID 178202829) is 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)[C@H]1CCCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid?
The InChIKey is RWAISYVNGUVCIE-LADGPHEKSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-28(2,16-25(31)32)30-26(33)22-14-4-3-5-15-24(22)29-27(34)35-17-23-20-12-8-6-10-18(20)19-11-7-9-13-21(19)23/h6-13,22-24H,3-5,14-17H2,1-2H3,(H,29,34)(H,30,33)(H,31,32)/t22-,24+/m0/s1.
What are the key properties of 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid?
3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid has a molecular weight of 478.59 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 178202829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).