(3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid

C32H30N2O6 — CID 98073878

IUPAC(3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@](NC(=O)OC1c3ccccc3-c3ccccc31)(C(=O)O)CC2
InChIInChI=1S/C32H30N2O6/c1-31(2,3)40-30(38)34-25-15-9-8-12-21(25)24-18-32(28(35)36,17-16-26(24)34)33-29(37)39-27-22-13-6-4-10-19(22)20-11-5-7-14-23(20)27/h4-15,27H,16-18H2,1-3H3,(H,33,37)(H,35,36)/t32-/m0/s1
InChIKeyLPKVQOYJSPJAKA-YTTGMZPUSA-N
MW538.60 g/mol
LogP6.23
Rot. Bonds3

About (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid

(3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid (PubChem CID 98073878) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid
PubChem CID98073878
Molecular FormulaC32H30N2O6
Molecular Weight538.60 g/mol
Exact Mass538.21
IUPAC Name(3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@](NC(=O)OC1c3ccccc3-c3ccccc31)(C(=O)O)CC2
InChIInChI=1S/C32H30N2O6/c1-31(2,3)40-30(38)34-25-15-9-8-12-21(25)24-18-32(28(35)36,17-16-26(24)34)33-29(37)39-27-22-13-6-4-10-19(22)20-11-5-7-14-23(20)27/h4-15,27H,16-18H2,1-3H3,(H,33,37)(H,35,36)/t32-/m0/s1
InChIKeyLPKVQOYJSPJAKA-YTTGMZPUSA-N
XLogP6.23
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid?
The IUPAC name of (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid (CID 98073878) is (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid?
The canonical SMILES for (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid is CC(C)(C)OC(=O)n1c2c(c3ccccc31)C[C@](NC(=O)OC1c3ccccc3-c3ccccc31)(C(=O)O)CC2.
What is the InChIKey of (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid?
The InChIKey is LPKVQOYJSPJAKA-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H30N2O6/c1-31(2,3)40-30(38)34-25-15-9-8-12-21(25)24-18-32(28(35)36,17-16-26(24)34)33-29(37)39-27-22-13-6-4-10-19(22)20-11-5-7-14-23(20)27/h4-15,27H,16-18H2,1-3H3,(H,33,37)(H,35,36)/t32-/m0/s1.
What are the key properties of (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid?
(3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid has a molecular weight of 538.60 g/mol, XLogP of 6.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(9H-fluoren-9-yloxycarbonylamino)-9-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dihydro-1H-carbazole-3-carboxylic acid is sourced from PubChem (CID 98073878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).