(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid

C32H26N2O4 — CID 155905739

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2c(-c3ccccc3)cccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H26N2O4/c35-31(36)29(17-21-18-33-30-22(15-8-16-23(21)30)20-9-2-1-3-10-20)34-32(37)38-19-28-26-13-6-4-11-24(26)25-12-5-7-14-27(25)28/h1-16,18,28-29,33H,17,19H2,(H,34,37)(H,35,36)/t29-/m0/s1
InChIKeyKOCYHLFIWYIDBX-LJAQVGFWSA-N
MW502.57 g/mol
LogP6.37
Rot. Bonds7

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid (PubChem CID 155905739) has the molecular formula C32H26N2O4 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid
PubChem CID155905739
Molecular FormulaC32H26N2O4
Molecular Weight502.57 g/mol
Exact Mass502.19
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2c(-c3ccccc3)cccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H26N2O4/c35-31(36)29(17-21-18-33-30-22(15-8-16-23(21)30)20-9-2-1-3-10-20)34-32(37)38-19-28-26-13-6-4-11-24(26)25-12-5-7-14-27(25)28/h1-16,18,28-29,33H,17,19H2,(H,34,37)(H,35,36)/t29-/m0/s1
InChIKeyKOCYHLFIWYIDBX-LJAQVGFWSA-N
XLogP6.37
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoic acid
CID 155764199
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-propan-2-yl-1H-indol-3-yl)propanoate
CID 166499454
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
CID 165464929
(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
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 170881860
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 98071988
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309446
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309445
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid (CID 155905739) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2c(-c3ccccc3)cccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid?
The InChIKey is KOCYHLFIWYIDBX-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H26N2O4/c35-31(36)29(17-21-18-33-30-22(15-8-16-23(21)30)20-9-2-1-3-10-20)34-32(37)38-19-28-26-13-6-4-11-24(26)25-12-5-7-14-27(25)28/h1-16,18,28-29,33H,17,19H2,(H,34,37)(H,35,36)/t29-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid has a molecular weight of 502.57 g/mol, XLogP of 6.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 155905739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).