(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid

C21H25NO4S2 — CID 10364791

IUPAC(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc(CSC[C@H](NC(=O)[C@H](CS)Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C21H25NO4S2/c1-26-18-9-7-16(8-10-18)13-28-14-19(21(24)25)22-20(23)17(12-27)11-15-5-3-2-4-6-15/h2-10,17,19,27H,11-14H2,1H3,(H,22,23)(H,24,25)/t17-,19-/m0/s1
InChIKeyUSBOCZIRMRDNKY-HKUYNNGSSA-N
MW419.57 g/mol
LogP3.29
Rot. Bonds11

About (2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid

(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid (PubChem CID 10364791) has the molecular formula C21H25NO4S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
PubChem CID10364791
Molecular FormulaC21H25NO4S2
Molecular Weight419.57 g/mol
Exact Mass419.12
IUPAC Name(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc(CSC[C@H](NC(=O)[C@H](CS)Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C21H25NO4S2/c1-26-18-9-7-16(8-10-18)13-28-14-19(21(24)25)22-20(23)17(12-27)11-15-5-3-2-4-6-15/h2-10,17,19,27H,11-14H2,1H3,(H,22,23)(H,24,25)/t17-,19-/m0/s1
InChIKeyUSBOCZIRMRDNKY-HKUYNNGSSA-N
XLogP3.29
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 10072629
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 10254365
(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 56609958
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
(2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
CID 44581625
(2R)-3-benzylsulfanyl-2-[[2,4-dibenzyl-5-oxo-5-(3-phenylpropylamino)pentanoyl]amino]propanoic acid
CID 67894607
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
(2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 10625854
(2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 24968270
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 66559484
3-[(4-methoxyphenyl)methylsulfanyl]-N-[3-[(4-methoxyphenyl)methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 155388326

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid (CID 10364791) is (2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid is COc1ccc(CSC[C@H](NC(=O)[C@H](CS)Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid?
The InChIKey is USBOCZIRMRDNKY-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H25NO4S2/c1-26-18-9-7-16(8-10-18)13-28-14-19(21(24)25)22-20(23)17(12-27)11-15-5-3-2-4-6-15/h2-10,17,19,27H,11-14H2,1H3,(H,22,23)(H,24,25)/t17-,19-/m0/s1.
What are the key properties of (2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid?
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid has a molecular weight of 419.57 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 10364791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).