2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid

C28H34N2O5 — CID 178191646

IUPAC2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid
SMILESCCC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCCC[C@H]1CC(=O)O
InChIInChI=1S/C28H34N2O5/c1-2-18(27(33)30-25-14-8-3-9-19(25)15-26(31)32)16-29-28(34)35-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,18-19,24-25H,2-3,8-9,14-17H2,1H3,(H,29,34)(H,30,33)(H,31,32)/t18?,19-,25-/m0/s1
InChIKeyXFAJGARYDYUCIG-RKAXTOOVSA-N
MW478.59 g/mol
LogP4.70
Rot. Bonds9

About 2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid

2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid (PubChem CID 178191646) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid
PubChem CID178191646
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid
SMILESCCC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCCC[C@H]1CC(=O)O
InChIInChI=1S/C28H34N2O5/c1-2-18(27(33)30-25-14-8-3-9-19(25)15-26(31)32)16-29-28(34)35-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,18-19,24-25H,2-3,8-9,14-17H2,1H3,(H,29,34)(H,30,33)(H,31,32)/t18?,19-,25-/m0/s1
InChIKeyXFAJGARYDYUCIG-RKAXTOOVSA-N
XLogP4.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cycloheptane-1-carboxylic acid
CID 178195850
2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetic acid
CID 170899998
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191918
2-[(1R,2R)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclohexyl]acetic acid
CID 178198413
(2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid
CID 178199342
cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178198609
2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-2-methylbutanoic acid
CID 178198294
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid
CID 178195858
(2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid
CID 178192761
3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoic acid
CID 81064501
2-[[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]pentanoic acid
CID 178194096
(E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid
CID 178192516

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid (CID 178191646) is 2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid is CCC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCCC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid?
The InChIKey is XFAJGARYDYUCIG-RKAXTOOVSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-2-18(27(33)30-25-14-8-3-9-19(25)15-26(31)32)16-29-28(34)35-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,18-19,24-25H,2-3,8-9,14-17H2,1H3,(H,29,34)(H,30,33)(H,31,32)/t18?,19-,25-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid?
2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid has a molecular weight of 478.59 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 178191646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).