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

C26H30N2O5 — CID 178199342

IUPAC(2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H30N2O5/c1-16(25(30)31)27-24(29)14-17-8-2-7-13-23(17)28-26(32)33-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-6,9-12,16-17,22-23H,2,7-8,13-15H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t16-,17+,23+/m0/s1
InChIKeyUKTPIHNPRFEMQH-YGKZAACZSA-N
MW450.54 g/mol
LogP4.06
Rot. Bonds7

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

(2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid (PubChem CID 178199342) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid
PubChem CID178199342
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H30N2O5/c1-16(25(30)31)27-24(29)14-17-8-2-7-13-23(17)28-26(32)33-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-6,9-12,16-17,22-23H,2,7-8,13-15H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t16-,17+,23+/m0/s1
InChIKeyUKTPIHNPRFEMQH-YGKZAACZSA-N
XLogP4.06
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid
CID 178192761
2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetic acid
CID 170899998
2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-2-methylbutanoic acid
CID 178198294
(E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid
CID 178192516
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 178190822
2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]-(2-hydroxyethyl)amino]acetic acid
CID 178202405
9H-fluoren-9-ylmethyl N-(2-methylcyclohexyl)carbamate
CID 70659072
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid
CID 122173539
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-hydroxybutanoic acid
CID 165485736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid (CID 178199342) is (2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid is C[C@H](NC(=O)C[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid?
The InChIKey is UKTPIHNPRFEMQH-YGKZAACZSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-16(25(30)31)27-24(29)14-17-8-2-7-13-23(17)28-26(32)33-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-6,9-12,16-17,22-23H,2,7-8,13-15H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t16-,17+,23+/m0/s1.
What are the key properties of (2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid?
(2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid has a molecular weight of 450.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 178199342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).