ethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate

C20H29N3O3 — CID 126483021

IUPACethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate
SMILESCCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C20H29N3O3/c1-5-26-20(25)17(22-19(24)16(21)10-13(2)3)11-14-12-23(4)18-9-7-6-8-15(14)18/h6-9,12-13,16-17H,5,10-11,21H2,1-4H3,(H,22,24)/t16-,17+/m0/s1
InChIKeyWXTSKOFJNRRBHP-DLBZAZTESA-N
MW359.47 g/mol
LogP2.14
Rot. Bonds8

About ethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate

ethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate (PubChem CID 126483021) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate
PubChem CID126483021
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nameethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate
SMILESCCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C20H29N3O3/c1-5-26-20(25)17(22-19(24)16(21)10-13(2)3)11-14-12-23(4)18-9-7-6-8-15(14)18/h6-9,12-13,16-17H,5,10-11,21H2,1-4H3,(H,22,24)/t16-,17+/m0/s1
InChIKeyWXTSKOFJNRRBHP-DLBZAZTESA-N
XLogP2.14
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
The IUPAC name of ethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate (CID 126483021) is ethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate.
What is the SMILES notation for ethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
The canonical SMILES for ethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate is CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of ethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
The InChIKey is WXTSKOFJNRRBHP-DLBZAZTESA-N. The full InChI is InChI=1S/C20H29N3O3/c1-5-26-20(25)17(22-19(24)16(21)10-13(2)3)11-14-12-23(4)18-9-7-6-8-15(14)18/h6-9,12-13,16-17H,5,10-11,21H2,1-4H3,(H,22,24)/t16-,17+/m0/s1.
What are the key properties of ethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate?
ethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate has a molecular weight of 359.47 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 126483021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).