benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride

C22H28ClN3O4S — CID 70390935

IUPACbenzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride
SMILESCl.NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](N)CSCc1ccccc1
InChIInChI=1S/C22H27N3O4S.ClH/c23-18(15-30-14-17-9-5-2-6-10-17)22(28)25-19(21(24)27)11-12-20(26)29-13-16-7-3-1-4-8-16;/h1-10,18-19H,11-15,23H2,(H2,24,27)(H,25,28);1H/t18-,19+;/m0./s1
InChIKeyLFTOMNXBKPRBHT-GRTNUQQKSA-N
MW466.00 g/mol
LogP2.16
Rot. Bonds12

About benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride

benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride (PubChem CID 70390935) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride
PubChem CID70390935
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Namebenzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride
SMILESCl.NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](N)CSCc1ccccc1
InChIInChI=1S/C22H27N3O4S.ClH/c23-18(15-30-14-17-9-5-2-6-10-17)22(28)25-19(21(24)27)11-12-20(26)29-13-16-7-3-1-4-8-16;/h1-10,18-19H,11-15,23H2,(H2,24,27)(H,25,28);1H/t18-,19+;/m0./s1
InChIKeyLFTOMNXBKPRBHT-GRTNUQQKSA-N
XLogP2.16
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride with MolForge

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Related Compounds

benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
CID 22814955
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate
CID 7215195
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 14216015
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 131739350
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
CID 51427193
dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
CID 67676263
(2S)-2-(carbamoylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 174272208
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride?
The IUPAC name of benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride (CID 70390935) is benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride.
What is the SMILES notation for benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride?
The canonical SMILES for benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride is Cl.NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)[C@@H](N)CSCc1ccccc1.
What is the InChIKey of benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride?
The InChIKey is LFTOMNXBKPRBHT-GRTNUQQKSA-N. The full InChI is InChI=1S/C22H27N3O4S.ClH/c23-18(15-30-14-17-9-5-2-6-10-17)22(28)25-19(21(24)27)11-12-20(26)29-13-16-7-3-1-4-8-16;/h1-10,18-19H,11-15,23H2,(H2,24,27)(H,25,28);1H/t18-,19+;/m0./s1.
What are the key properties of benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride?
benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride has a molecular weight of 466.00 g/mol, XLogP of 2.16, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 70390935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).