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

C25H28N2O5 — CID 178195460

IUPAC(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H]1CCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)O
InChIInChI=1S/C25H28N2O5/c1-15(24(29)30)26-23(28)16-7-6-8-17(13-16)27-25(31)32-14-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,15-17,22H,6-8,13-14H2,1H3,(H,26,28)(H,27,31)(H,29,30)/t15-,16-,17+/m0/s1
InChIKeyNYJDZPXLGUWAJJ-YESZJQIVSA-N
MW436.51 g/mol
LogP3.67
Rot. Bonds6

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

(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid (PubChem CID 178195460) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
PubChem CID178195460
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H]1CCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)O
InChIInChI=1S/C25H28N2O5/c1-15(24(29)30)26-23(28)16-7-6-8-17(13-16)27-25(31)32-14-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,15-17,22H,6-8,13-14H2,1H3,(H,26,28)(H,27,31)(H,29,30)/t15-,16-,17+/m0/s1
InChIKeyNYJDZPXLGUWAJJ-YESZJQIVSA-N
XLogP3.67
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid
CID 178191957
(3R)-3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid
CID 178192127
trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165446007
(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylpentanoic acid
CID 178191178
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
5-[[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 165447210
3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid
CID 178193936
2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-4-methylhexanoic acid
CID 178192100
3-aminocyclohexane-1-carboxylic acid;3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 70071243
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191934
2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutanecarbonyl]amino]-4-methoxy-4-methylpentanoic acid
CID 165461257

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid (CID 178195460) is (2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid is C[C@H](NC(=O)[C@H]1CCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid?
The InChIKey is NYJDZPXLGUWAJJ-YESZJQIVSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-15(24(29)30)26-23(28)16-7-6-8-17(13-16)27-25(31)32-14-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,15-17,22H,6-8,13-14H2,1H3,(H,26,28)(H,27,31)(H,29,30)/t15-,16-,17+/m0/s1.
What are the key properties of (2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid?
(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid has a molecular weight of 436.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 178195460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).