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

C23H26N4O5 — CID 92842699

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H26N4O5/c1-27(26-23(30)32-15-16-8-4-3-5-9-16)14-21(28)25-20(22(29)31-2)12-17-13-24-19-11-7-6-10-18(17)19/h3-11,13,20,24H,12,14-15H2,1-2H3,(H,25,28)(H,26,30)/t20-/m1/s1
InChIKeySGMSLIIPVFFQGR-HXUWFJFHSA-N
MW438.48 g/mol
LogP2.14
Rot. Bonds9

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

methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate (PubChem CID 92842699) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate
PubChem CID92842699
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H26N4O5/c1-27(26-23(30)32-15-16-8-4-3-5-9-16)14-21(28)25-20(22(29)31-2)12-17-13-24-19-11-7-6-10-18(17)19/h3-11,13,20,24H,12,14-15H2,1-2H3,(H,25,28)(H,26,30)/t20-/m1/s1
InChIKeySGMSLIIPVFFQGR-HXUWFJFHSA-N
XLogP2.14
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526570
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
methyl (2S)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12821032
methyl 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3257944
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
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
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 144886485
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 40592960

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate (CID 92842699) is methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate?
The InChIKey is SGMSLIIPVFFQGR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-27(26-23(30)32-15-16-8-4-3-5-9-16)14-21(28)25-20(22(29)31-2)12-17-13-24-19-11-7-6-10-18(17)19/h3-11,13,20,24H,12,14-15H2,1-2H3,(H,25,28)(H,26,30)/t20-/m1/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate has a molecular weight of 438.48 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate is sourced from PubChem (CID 92842699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).