(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate

C69H60N4O11 — CID 91581270

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate
SMILESCc1[nH]c2ccccc2c1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.O=C(CO)OCC1c2ccccc2-c2ccccc21.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24N2O4.C26H22N2O4.C16H14O3/c1-16-22(21-12-6-7-13-24(21)28-16)14-25(26(30)31)29-27(32)33-15-23-19-10-4-2-8-17(19)18-9-3-5-11-20(18)23;29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22;17-9-16(18)19-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h2-13,23,25,28H,14-15H2,1H3,(H,29,32)(H,30,31);1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30);1-8,15,17H,9-10H2/t;24-;/m.0./s1
InChIKeySBEGURNILNZGPX-JERHFGHZSA-N
MW1121.26 g/mol
LogP12.05
Rot. Bonds15

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate (PubChem CID 91581270) has the molecular formula C69H60N4O11 and a molecular weight of 1121.26 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate
PubChem CID91581270
Molecular FormulaC69H60N4O11
Molecular Weight1121.26 g/mol
Exact Mass1120.43
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate
SMILESCc1[nH]c2ccccc2c1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.O=C(CO)OCC1c2ccccc2-c2ccccc21.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24N2O4.C26H22N2O4.C16H14O3/c1-16-22(21-12-6-7-13-24(21)28-16)14-25(26(30)31)29-27(32)33-15-23-19-10-4-2-8-17(19)18-9-3-5-11-20(18)23;29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22;17-9-16(18)19-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h2-13,23,25,28H,14-15H2,1H3,(H,29,32)(H,30,31);1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30);1-8,15,17H,9-10H2/t;24-;/m.0./s1
InChIKeySBEGURNILNZGPX-JERHFGHZSA-N
XLogP12.05
TPSA229.37 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.26
LogP ≤ 512.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate with MolForge

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Related Compounds

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170883131
1-ethoxy-4-iodobenzene;(2S)-3-[2-(4-ethoxyphenyl)-1H-indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 159790022
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 11006463
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid
CID 155905739
(2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 46781641
(2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 21308673
9H-fluoren-9-ylmethyl N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 71024265
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
CID 175853114
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid
CID 155764199
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] acetate
CID 42630937
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 98071988

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate (CID 91581270) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate is Cc1[nH]c2ccccc2c1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.O=C(CO)OCC1c2ccccc2-c2ccccc21.O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate?
The InChIKey is SBEGURNILNZGPX-JERHFGHZSA-N. The full InChI is InChI=1S/C27H24N2O4.C26H22N2O4.C16H14O3/c1-16-22(21-12-6-7-13-24(21)28-16)14-25(26(30)31)29-27(32)33-15-23-19-10-4-2-8-17(19)18-9-3-5-11-20(18)23;29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22;17-9-16(18)19-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h2-13,23,25,28H,14-15H2,1H3,(H,29,32)(H,30,31);1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30);1-8,15,17H,9-10H2/t;24-;/m.0./s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate has a molecular weight of 1121.26 g/mol, XLogP of 12.05, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate is sourced from PubChem (CID 91581270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).