2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid

C31H30N2O6 — CID 23506292

IUPAC2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)n1ccc2c(CC(NC(=O)OCc3cccc4c3Cc3ccccc3-4)C(=O)O)cccc21
InChIInChI=1S/C31H30N2O6/c1-31(2,3)39-30(37)33-15-14-23-20(9-7-13-27(23)33)17-26(28(34)35)32-29(36)38-18-21-10-6-12-24-22-11-5-4-8-19(22)16-25(21)24/h4-15,26H,16-18H2,1-3H3,(H,32,36)(H,34,35)
InChIKeyUKZGJGNTCRKASR-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.92
Rot. Bonds6

About 2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid

2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid (PubChem CID 23506292) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid
PubChem CID23506292
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC Name2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)n1ccc2c(CC(NC(=O)OCc3cccc4c3Cc3ccccc3-4)C(=O)O)cccc21
InChIInChI=1S/C31H30N2O6/c1-31(2,3)39-30(37)33-15-14-23-20(9-7-13-27(23)33)17-26(28(34)35)32-29(36)38-18-21-10-6-12-24-22-11-5-4-8-19(22)16-25(21)24/h4-15,26H,16-18H2,1-3H3,(H,32,36)(H,34,35)
InChIKeyUKZGJGNTCRKASR-UHFFFAOYSA-N
XLogP5.92
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid with MolForge

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Related Compounds

(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-4-methylpentanoic acid
CID 14767788
(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 118912920
3-(9H-fluoren-1-ylmethoxycarbonylamino)butanoic acid
CID 174897078
(2R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoic acid
CID 155412566
(2R)-5-(9H-fluoren-1-ylmethoxycarbonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 165175181
(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 165116982
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175675742
tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate
CID 170598333
tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 131981855
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 59254479
tert-butyl 3-[(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]indole-1-carboxylate
CID 100966744
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]propanoic acid
CID 172529747

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid?
The IUPAC name of 2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid (CID 23506292) is 2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid is CC(C)(C)OC(=O)n1ccc2c(CC(NC(=O)OCc3cccc4c3Cc3ccccc3-4)C(=O)O)cccc21.
What is the InChIKey of 2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid?
The InChIKey is UKZGJGNTCRKASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-31(2,3)39-30(37)33-15-14-23-20(9-7-13-27(23)33)17-26(28(34)35)32-29(36)38-18-21-10-6-12-24-22-11-5-4-8-19(22)16-25(21)24/h4-15,26H,16-18H2,1-3H3,(H,32,36)(H,34,35).
What are the key properties of 2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid?
2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid has a molecular weight of 526.59 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid is sourced from PubChem (CID 23506292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).