methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

C23H25N3O6 — CID 12821032

IUPACmethyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H25N3O6/c1-31-22(29)20(13-27)25-21(28)19(11-16-12-24-18-10-6-5-9-17(16)18)26-23(30)32-14-15-7-3-2-4-8-15/h2-10,12,19-20,24,27H,11,13-14H2,1H3,(H,25,28)(H,26,30)/t19-,20-/m0/s1
InChIKeyILWXFCVXVYSLSZ-PMACEKPBSA-N
MW439.47 g/mol
LogP1.66
Rot. Bonds9

About methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (PubChem CID 12821032) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
PubChem CID12821032
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Namemethyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H25N3O6/c1-31-22(29)20(13-27)25-21(28)19(11-16-12-24-18-10-6-5-9-17(16)18)26-23(30)32-14-15-7-3-2-4-8-15/h2-10,12,19-20,24,27H,11,13-14H2,1H3,(H,25,28)(H,26,30)/t19-,20-/m0/s1
InChIKeyILWXFCVXVYSLSZ-PMACEKPBSA-N
XLogP1.66
TPSA129.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3257944
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 40592960
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
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 26792976
benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate
CID 3101232

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (CID 12821032) is methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The InChIKey is ILWXFCVXVYSLSZ-PMACEKPBSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-31-22(29)20(13-27)25-21(28)19(11-16-12-24-18-10-6-5-9-17(16)18)26-23(30)32-14-15-7-3-2-4-8-15/h2-10,12,19-20,24,27H,11,13-14H2,1H3,(H,25,28)(H,26,30)/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate has a molecular weight of 439.47 g/mol, XLogP of 1.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 12821032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).