(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid

C25H21N3O4 — CID 177277351

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc2cn[nH]c2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21N3O4/c29-24(30)23(12-15-9-10-16-13-26-28-22(16)11-15)27-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,13,21,23H,12,14H2,(H,26,28)(H,27,31)(H,29,30)/t23-/m0/s1
InChIKeyJIMBDZLDUMJCDW-QHCPKHFHSA-N
MW427.46 g/mol
LogP4.10
Rot. Bonds6

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid (PubChem CID 177277351) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid
PubChem CID177277351
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc2cn[nH]c2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21N3O4/c29-24(30)23(12-15-9-10-16-13-26-28-22(16)11-15)27-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,13,21,23H,12,14H2,(H,26,28)(H,27,31)(H,29,30)/t23-/m0/s1
InChIKeyJIMBDZLDUMJCDW-QHCPKHFHSA-N
XLogP4.10
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-6-yl)propanoic acid
CID 103694695
3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592
3-(9H-carbazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 59814410
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-phenylphenyl)propanoic acid
CID 53386994
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid
CID 67243132
CID 175564084
CID 175564084
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
(2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 169024955
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
3-[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882374

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid (CID 177277351) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid is O=C(N[C@@H](Cc1ccc2cn[nH]c2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid?
The InChIKey is JIMBDZLDUMJCDW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21N3O4/c29-24(30)23(12-15-9-10-16-13-26-28-22(16)11-15)27-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,13,21,23H,12,14H2,(H,26,28)(H,27,31)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid has a molecular weight of 427.46 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid is sourced from PubChem (CID 177277351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).