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

C23H25N3O4 — CID 9404699

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C23H25N3O4/c1-14-7-6-8-16(11-14)22(28)25-15(2)21(27)26-20(23(29)30-3)12-17-13-24-19-10-5-4-9-18(17)19/h4-11,13,15,20,24H,12H2,1-3H3,(H,25,28)(H,26,27)/t15-,20+/m0/s1
InChIKeyLLMCYWHLCZSFKF-MGPUTAFESA-N
MW407.47 g/mol
LogP2.50
Rot. Bonds7

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

methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate (PubChem CID 9404699) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate
PubChem CID9404699
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)c1cccc(C)c1
InChIInChI=1S/C23H25N3O4/c1-14-7-6-8-16(11-14)22(28)25-15(2)21(27)26-20(23(29)30-3)12-17-13-24-19-10-5-4-9-18(17)19/h4-11,13,15,20,24H,12H2,1-3H3,(H,25,28)(H,26,27)/t15-,20+/m0/s1
InChIKeyLLMCYWHLCZSFKF-MGPUTAFESA-N
XLogP2.50
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 71697971
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2451124
methyl 3-(1H-indol-3-yl)-2-[[(2R)-2-phenylpropanoyl]amino]propanoate
CID 10337941
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl 3-(1H-indol-3-yl)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 42897011
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate (CID 9404699) is methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)c1cccc(C)c1.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate?
The InChIKey is LLMCYWHLCZSFKF-MGPUTAFESA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14-7-6-8-16(11-14)22(28)25-15(2)21(27)26-20(23(29)30-3)12-17-13-24-19-10-5-4-9-18(17)19/h4-11,13,15,20,24H,12H2,1-3H3,(H,25,28)(H,26,27)/t15-,20+/m0/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate has a molecular weight of 407.47 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(3-methylbenzoyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 9404699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).