benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate

C32H39N3O5S2 — CID 10393949

IUPACbenzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate
SMILESCc1ccc(CSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CSCc2ccc(C)cc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C32H39N3O5S2/c1-22-8-12-25(13-9-22)18-41-20-27(33)30(37)34-28(16-36)31(38)35-29(21-42-19-26-14-10-23(2)11-15-26)32(39)40-17-24-6-4-3-5-7-24/h3-15,27-29,36H,16-21,33H2,1-2H3,(H,34,37)(H,35,38)/t27-,28-,29-/m0/s1
InChIKeyJQRDARUEMHIESH-AWCRTANDSA-N
MW609.81 g/mol
LogP3.50
Rot. Bonds16

About benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate

benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate (PubChem CID 10393949) has the molecular formula C32H39N3O5S2 and a molecular weight of 609.81 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate
PubChem CID10393949
Molecular FormulaC32H39N3O5S2
Molecular Weight609.81 g/mol
Exact Mass609.23
IUPAC Namebenzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate
SMILESCc1ccc(CSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CSCc2ccc(C)cc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C32H39N3O5S2/c1-22-8-12-25(13-9-22)18-41-20-27(33)30(37)34-28(16-36)31(38)35-29(21-42-19-26-14-10-23(2)11-15-26)32(39)40-17-24-6-4-3-5-7-24/h3-15,27-29,36H,16-21,33H2,1-2H3,(H,34,37)(H,35,38)/t27-,28-,29-/m0/s1
InChIKeyJQRDARUEMHIESH-AWCRTANDSA-N
XLogP3.50
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.81
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate with MolForge

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Related Compounds

(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 3008170
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344
ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 57220112
benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
CID 10078776
ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 46769500
methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate
CID 562514
benzyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-tert-butylsulfanylpropanoate
CID 70144592
benzyl (4R)-5-amino-4-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-oxopentanoate;hydrochloride
CID 70390935
benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 53376466
benzyl (2S)-2-[[(2R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10440227
benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 14216015
benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
CID 90470498

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate?
The IUPAC name of benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate (CID 10393949) is benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate?
The canonical SMILES for benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate is Cc1ccc(CSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CSCc2ccc(C)cc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate?
The InChIKey is JQRDARUEMHIESH-AWCRTANDSA-N. The full InChI is InChI=1S/C32H39N3O5S2/c1-22-8-12-25(13-9-22)18-41-20-27(33)30(37)34-28(16-36)31(38)35-29(21-42-19-26-14-10-23(2)11-15-26)32(39)40-17-24-6-4-3-5-7-24/h3-15,27-29,36H,16-21,33H2,1-2H3,(H,34,37)(H,35,38)/t27-,28-,29-/m0/s1.
What are the key properties of benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate?
benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate has a molecular weight of 609.81 g/mol, XLogP of 3.50, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 10393949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).