benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride

C23H28ClN3O3S — CID 70619178

IUPACbenzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride
SMILESCSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C23H27N3O3S.ClH/c1-30-12-11-21(23(28)29-15-16-7-3-2-4-8-16)26-22(27)19(24)13-17-14-25-20-10-6-5-9-18(17)20;/h2-10,14,19,21,25H,11-13,15,24H2,1H3,(H,26,27);1H/t19-,21-;/m0./s1
InChIKeyBMNQGHWZNAREMO-RQBPZYBGSA-N
MW462.02 g/mol
LogP3.44
Rot. Bonds10

About benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride

benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride (PubChem CID 70619178) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride
PubChem CID70619178
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC Namebenzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride
SMILESCSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C23H27N3O3S.ClH/c1-30-12-11-21(23(28)29-15-16-7-3-2-4-8-16)26-22(27)19(24)13-17-14-25-20-10-6-5-9-18(17)20;/h2-10,14,19,21,25H,11-13,15,24H2,1H3,(H,26,27);1H/t19-,21-;/m0./s1
InChIKeyBMNQGHWZNAREMO-RQBPZYBGSA-N
XLogP3.44
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride with MolForge

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19947575
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19943918
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19947437
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19947039
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 23178802
(3R)-3-[[(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7154732
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 18949369
4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18231696
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 19944289
2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 19946959
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 19947471
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19944715

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride (CID 70619178) is benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride is CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride?
The InChIKey is BMNQGHWZNAREMO-RQBPZYBGSA-N. The full InChI is InChI=1S/C23H27N3O3S.ClH/c1-30-12-11-21(23(28)29-15-16-7-3-2-4-8-16)26-22(27)19(24)13-17-14-25-20-10-6-5-9-18(17)20;/h2-10,14,19,21,25H,11-13,15,24H2,1H3,(H,26,27);1H/t19-,21-;/m0./s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride?
benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride has a molecular weight of 462.02 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride is sourced from PubChem (CID 70619178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).