(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

C22H23N3O5 — CID 6992431

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H23N3O5/c1-14(24-22(29)30-13-15-7-3-2-4-8-15)20(26)25-19(21(27)28)11-16-12-23-18-10-6-5-9-17(16)18/h2-10,12,14,19,23H,11,13H2,1H3,(H,24,29)(H,25,26)(H,27,28)/t14-,19-/m0/s1
InChIKeyOEANOUHCLXZBNG-LIRRHRJNSA-N
MW409.44 g/mol
LogP2.59
Rot. Bonds8

About (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (PubChem CID 6992431) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
PubChem CID6992431
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H23N3O5/c1-14(24-22(29)30-13-15-7-3-2-4-8-15)20(26)25-19(21(27)28)11-16-12-23-18-10-6-5-9-17(16)18/h2-10,12,14,19,23H,11,13H2,1H3,(H,24,29)(H,25,26)(H,27,28)/t14-,19-/m0/s1
InChIKeyOEANOUHCLXZBNG-LIRRHRJNSA-N
XLogP2.59
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (CID 6992431) is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The InChIKey is OEANOUHCLXZBNG-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14(24-22(29)30-13-15-7-3-2-4-8-15)20(26)25-19(21(27)28)11-16-12-23-18-10-6-5-9-17(16)18/h2-10,12,14,19,23H,11,13H2,1H3,(H,24,29)(H,25,26)(H,27,28)/t14-,19-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid has a molecular weight of 409.44 g/mol, XLogP of 2.59, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 6992431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).