(2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid

C36H37N3O6 — CID 44593772

IUPAC(2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1cn(C(=O)OCC2C3C=CC=CC3C3C=CC=CC32)cn1)C(=O)O)OCC1C2C=CC=CC2C2C=CC=CC21
InChIInChI=1S/C36H37N3O6/c40-34(41)33(38-35(42)44-19-31-27-13-5-1-9-23(27)24-10-2-6-14-28(24)31)17-22-18-39(21-37-22)36(43)45-20-32-29-15-7-3-11-25(29)26-12-4-8-16-30(26)32/h1-16,18,21,23-33H,17,19-20H2,(H,38,42)(H,40,41)/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33-/m0/s1
InChIKeyJWPPSQDZBHLTGP-YPLJLPGWSA-N
MW607.71 g/mol
LogP5.28
Rot. Bonds8

About (2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid

(2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid (PubChem CID 44593772) has the molecular formula C36H37N3O6 and a molecular weight of 607.71 g/mol. Its IUPAC name is (2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid
PubChem CID44593772
Molecular FormulaC36H37N3O6
Molecular Weight607.71 g/mol
Exact Mass607.27
IUPAC Name(2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1cn(C(=O)OCC2C3C=CC=CC3C3C=CC=CC32)cn1)C(=O)O)OCC1C2C=CC=CC2C2C=CC=CC21
InChIInChI=1S/C36H37N3O6/c40-34(41)33(38-35(42)44-19-31-27-13-5-1-9-23(27)24-10-2-6-14-28(24)31)17-22-18-39(21-37-22)36(43)45-20-32-29-15-7-3-11-25(29)26-12-4-8-16-30(26)32/h1-16,18,21,23-33H,17,19-20H2,(H,38,42)(H,40,41)/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33-/m0/s1
InChIKeyJWPPSQDZBHLTGP-YPLJLPGWSA-N
XLogP5.28
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid with MolForge

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid
CID 155291755
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid
CID 71309336
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid
CID 101030684
potassium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[prop-2-ynoxy(sulfido)phosphoryl]imidazol-4-yl]propanoic acid
CID 162457727
tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
CID 122538743
2-(3-aminopropanoylamino)-3-(1-chloroimidazol-4-yl)propanoic acid
CID 68621436
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid
CID 177474568
3-[1-[(2-chlorophenyl)-diphenylmethyl]imidazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 75627314
tert-butyl 4-[(2S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazole-1-carboxylate
CID 10505624
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-2-pyridinyl)propanoic acid
CID 178189514
(2S)-3-(1-aminoimidazol-4-yl)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]amino]propanoic acid
CID 129046965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid (CID 44593772) is (2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid is O=C(N[C@@H](Cc1cn(C(=O)OCC2C3C=CC=CC3C3C=CC=CC32)cn1)C(=O)O)OCC1C2C=CC=CC2C2C=CC=CC21.
What is the InChIKey of (2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid?
The InChIKey is JWPPSQDZBHLTGP-YPLJLPGWSA-N. The full InChI is InChI=1S/C36H37N3O6/c40-34(41)33(38-35(42)44-19-31-27-13-5-1-9-23(27)24-10-2-6-14-28(24)31)17-22-18-39(21-37-22)36(43)45-20-32-29-15-7-3-11-25(29)26-12-4-8-16-30(26)32/h1-16,18,21,23-33H,17,19-20H2,(H,38,42)(H,40,41)/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33-/m0/s1.
What are the key properties of (2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid?
(2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid has a molecular weight of 607.71 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4b,8a,9,9a-tetrahydro-4aH-fluoren-9-ylmethoxycarbonyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 44593772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).