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

C23H25N3O5 — CID 67908238

IUPACmethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H25N3O5/c1-15(22(28)30-2)25-21(27)20(12-17-13-24-19-11-7-6-10-18(17)19)26-23(29)31-14-16-8-4-3-5-9-16/h3-11,13,15,20,24H,12,14H2,1-2H3,(H,25,27)(H,26,29)/t15?,20-/m1/s1
InChIKeyAHYPDFXHKZEJDR-YQYDADCPSA-N
MW423.47 g/mol
LogP2.68
Rot. Bonds8

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

methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (PubChem CID 67908238) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
PubChem CID67908238
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namemethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H25N3O5/c1-15(22(28)30-2)25-21(27)20(12-17-13-24-19-11-7-6-10-18(17)19)26-23(29)31-14-16-8-4-3-5-9-16/h3-11,13,15,20,24H,12,14H2,1-2H3,(H,25,27)(H,26,29)/t15?,20-/m1/s1
InChIKeyAHYPDFXHKZEJDR-YQYDADCPSA-N
XLogP2.68
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
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
methyl 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3257944
methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12821032
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 110187506
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
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
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 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The IUPAC name of methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (CID 67908238) is methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The canonical SMILES for methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is COC(=O)C(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The InChIKey is AHYPDFXHKZEJDR-YQYDADCPSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-15(22(28)30-2)25-21(27)20(12-17-13-24-19-11-7-6-10-18(17)19)26-23(29)31-14-16-8-4-3-5-9-16/h3-11,13,15,20,24H,12,14H2,1-2H3,(H,25,27)(H,26,29)/t15?,20-/m1/s1.
What are the key properties of methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate has a molecular weight of 423.47 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 67908238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).