(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid

C24H26FN3O5 — CID 132552390

IUPAC(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O
InChIInChI=1S/C24H26FN3O5/c1-14(2)21(28-24(32)33-13-15-6-4-3-5-7-15)22(29)27-20(23(30)31)10-16-12-26-19-9-8-17(25)11-18(16)19/h3-9,11-12,14,20-21,26H,10,13H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)/t20-,21-/m0/s1
InChIKeyXDXRJMMYRRMIHC-SFTDATJTSA-N
MW455.49 g/mol
LogP3.37
Rot. Bonds9

About (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid

(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid (PubChem CID 132552390) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
PubChem CID132552390
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC Name(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O
InChIInChI=1S/C24H26FN3O5/c1-14(2)21(28-24(32)33-13-15-6-4-3-5-7-15)22(29)27-20(23(30)31)10-16-12-26-19-9-8-17(25)11-18(16)19/h3-9,11-12,14,20-21,26H,10,13H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)/t20-,21-/m0/s1
InChIKeyXDXRJMMYRRMIHC-SFTDATJTSA-N
XLogP3.37
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 94021235
(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54530999
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 92642195
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 110187506
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 40592960
benzyl N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 92842715
(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 15755326

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid (CID 132552390) is (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O.
What is the InChIKey of (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
The InChIKey is XDXRJMMYRRMIHC-SFTDATJTSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-14(2)21(28-24(32)33-13-15-6-4-3-5-7-15)22(29)27-20(23(30)31)10-16-12-26-19-9-8-17(25)11-18(16)19/h3-9,11-12,14,20-21,26H,10,13H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)/t20-,21-/m0/s1.
What are the key properties of (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid has a molecular weight of 455.49 g/mol, XLogP of 3.37, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid is sourced from PubChem (CID 132552390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).