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

C22H23N3O5 — CID 86308239

IUPAC(2R)-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-IFXJQAMLSA-N
MW409.44 g/mol
LogP2.59
Rot. Bonds8

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

(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (PubChem CID 86308239) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
PubChem CID86308239
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(2R)-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-IFXJQAMLSA-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

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

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 110187506
(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 86308240
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoic acid
CID 101398084
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25234265
(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 26792976
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
(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
3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 3832057
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (CID 86308239) is (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-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 (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The InChIKey is OEANOUHCLXZBNG-IFXJQAMLSA-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 (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
(2R)-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 (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 86308239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).