(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C36H32N2O9 — CID 67718398

IUPAC(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](COC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H32N2O9/c39-33(40)31(37-35(43)46-17-29-25-13-5-1-9-21(25)22-10-2-6-14-26(22)29)19-45-20-32(34(41)42)38-36(44)47-18-30-27-15-7-3-11-23(27)24-12-4-8-16-28(24)30/h1-16,29-32H,17-20H2,(H,37,43)(H,38,44)(H,39,40)(H,41,42)/t31-,32-/m0/s1
InChIKeyJVESXBPRPMHENS-ACHIHNKUSA-N
MW636.66 g/mol
LogP4.99
Rot. Bonds12

About (2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 67718398) has the molecular formula C36H32N2O9 and a molecular weight of 636.66 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID67718398
Molecular FormulaC36H32N2O9
Molecular Weight636.66 g/mol
Exact Mass636.21
IUPAC Name(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](COC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H32N2O9/c39-33(40)31(37-35(43)46-17-29-25-13-5-1-9-21(25)22-10-2-6-14-26(22)29)19-45-20-32(34(41)42)38-36(44)47-18-30-27-15-7-3-11-23(27)24-12-4-8-16-28(24)30/h1-16,29-32H,17-20H2,(H,37,43)(H,38,44)(H,39,40)(H,41,42)/t31-,32-/m0/s1
InChIKeyJVESXBPRPMHENS-ACHIHNKUSA-N
XLogP4.99
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.66
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid
CID 154928808
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
3-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 156691122
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S)-3-[2-(tert-butylamino)-2-oxoethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 142490864
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(pyridin-4-ylmethoxy)propanoic acid
CID 178201529
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phosphonooxypropanoic acid
CID 56845347
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 67718398) is (2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](COC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is JVESXBPRPMHENS-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H32N2O9/c39-33(40)31(37-35(43)46-17-29-25-13-5-1-9-21(25)22-10-2-6-14-26(22)29)19-45-20-32(34(41)42)38-36(44)47-18-30-27-15-7-3-11-23(27)24-12-4-8-16-28(24)30/h1-16,29-32H,17-20H2,(H,37,43)(H,38,44)(H,39,40)(H,41,42)/t31-,32-/m0/s1.
What are the key properties of (2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 636.66 g/mol, XLogP of 4.99, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 67718398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).