(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid

C26H22N4O4 — CID 68760719

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1cn(-c2ccccc2)nn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22N4O4/c31-25(32)24(14-17-15-30(29-28-17)18-8-2-1-3-9-18)27-26(33)34-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,15,23-24H,14,16H2,(H,27,33)(H,31,32)/t24-/m0/s1
InChIKeyVPVPOAILZKROGL-DEOSSOPVSA-N
MW454.49 g/mol
LogP3.80
Rot. Bonds7

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid (PubChem CID 68760719) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid
PubChem CID68760719
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1cn(-c2ccccc2)nn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22N4O4/c31-25(32)24(14-17-15-30(29-28-17)18-8-2-1-3-9-18)27-26(33)34-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,15,23-24H,14,16H2,(H,27,33)(H,31,32)/t24-/m0/s1
InChIKeyVPVPOAILZKROGL-DEOSSOPVSA-N
XLogP3.80
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid
CID 146591605
3-(6-cyanopyridazin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 146313558
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid
CID 170882317
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid
CID 71309336
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid
CID 177277546
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 113235967
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-2-pyridinyl)propanoic acid
CID 178189514
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid
CID 163207445
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid (CID 68760719) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid is O=C(N[C@@H](Cc1cn(-c2ccccc2)nn1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid?
The InChIKey is VPVPOAILZKROGL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22N4O4/c31-25(32)24(14-17-15-30(29-28-17)18-8-2-1-3-9-18)27-26(33)34-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,15,23-24H,14,16H2,(H,27,33)(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid has a molecular weight of 454.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 68760719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).