ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride

C23H28ClN3O3 — CID 162305317

IUPACethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride
SMILESCCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C23H27N3O3.ClH/c1-3-29-23(28)20(14-17-15-26(2)21-12-8-7-11-18(17)21)25-22(27)19(24)13-16-9-5-4-6-10-16;/h4-12,15,19-20H,3,13-14,24H2,1-2H3,(H,25,27);1H/t19-,20+;/m0./s1
InChIKeyWETAAJJJFYSIAJ-CMXBXVFLSA-N
MW429.95 g/mol
LogP2.76
Rot. Bonds8

About ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride

ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride (PubChem CID 162305317) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride
PubChem CID162305317
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Nameethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride
SMILESCCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C23H27N3O3.ClH/c1-3-29-23(28)20(14-17-15-26(2)21-12-8-7-11-18(17)21)25-22(27)19(24)13-16-9-5-4-6-10-16;/h4-12,15,19-20H,3,13-14,24H2,1-2H3,(H,25,27);1H/t19-,20+;/m0./s1
InChIKeyWETAAJJJFYSIAJ-CMXBXVFLSA-N
XLogP2.76
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride with MolForge

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Related Compounds

ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126483129
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126498916
ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126498930
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483037
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126482760
dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium
CID 126483020
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid
CID 142660945

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride?
The IUPAC name of ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride (CID 162305317) is ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride is CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride?
The InChIKey is WETAAJJJFYSIAJ-CMXBXVFLSA-N. The full InChI is InChI=1S/C23H27N3O3.ClH/c1-3-29-23(28)20(14-17-15-26(2)21-12-8-7-11-18(17)21)25-22(27)19(24)13-16-9-5-4-6-10-16;/h4-12,15,19-20H,3,13-14,24H2,1-2H3,(H,25,27);1H/t19-,20+;/m0./s1.
What are the key properties of ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride?
ethyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride has a molecular weight of 429.95 g/mol, XLogP of 2.76, 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-3-phenylpropanoyl]amino]-3-(1-methylindol-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 162305317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).