bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide

C26H36N4O8S3 — CID 135183844

IUPACbis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
SMILESCSCC[C@H](NC(=O)Nc1cccc(C)c1)C(=O)O.CSCC[C@H](NC(=O)Nc1cccc(C)c1)C(=O)O.O=S=O
InChIInChI=1S/2C13H18N2O3S.O2S/c2*1-9-4-3-5-10(8-9)14-13(18)15-11(12(16)17)6-7-19-2;1-3-2/h2*3-5,8,11H,6-7H2,1-2H3,(H,16,17)(H2,14,15,18);/t2*11-;/m00./s1
InChIKeyBRDJOIYTMKIVNM-ISAZSYCMSA-N
MW628.80 g/mol
LogP3.98
Rot. Bonds12

About bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide

bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide (PubChem CID 135183844) has the molecular formula C26H36N4O8S3 and a molecular weight of 628.80 g/mol. Its IUPAC name is bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide.

Molecular Properties

Compound Namebis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
PubChem CID135183844
Molecular FormulaC26H36N4O8S3
Molecular Weight628.80 g/mol
Exact Mass628.17
IUPAC Namebis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
SMILESCSCC[C@H](NC(=O)Nc1cccc(C)c1)C(=O)O.CSCC[C@H](NC(=O)Nc1cccc(C)c1)C(=O)O.O=S=O
InChIInChI=1S/2C13H18N2O3S.O2S/c2*1-9-4-3-5-10(8-9)14-13(18)15-11(12(16)17)6-7-19-2;1-3-2/h2*3-5,8,11H,6-7H2,1-2H3,(H,16,17)(H2,14,15,18);/t2*11-;/m00./s1
InChIKeyBRDJOIYTMKIVNM-ISAZSYCMSA-N
XLogP3.98
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 53.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[3-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 115378421
2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3326622
2-(3-methylanilino)-4-methylsulfanylbutanoic acid
CID 60994771
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61408535
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 43103608
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
(2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 7680245
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide?
The IUPAC name of bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide (CID 135183844) is bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide.
What is the SMILES notation for bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide?
The canonical SMILES for bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide is CSCC[C@H](NC(=O)Nc1cccc(C)c1)C(=O)O.CSCC[C@H](NC(=O)Nc1cccc(C)c1)C(=O)O.O=S=O.
What is the InChIKey of bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide?
The InChIKey is BRDJOIYTMKIVNM-ISAZSYCMSA-N. The full InChI is InChI=1S/2C13H18N2O3S.O2S/c2*1-9-4-3-5-10(8-9)14-13(18)15-11(12(16)17)6-7-19-2;1-3-2/h2*3-5,8,11H,6-7H2,1-2H3,(H,16,17)(H2,14,15,18);/t2*11-;/m00./s1.
What are the key properties of bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide?
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide has a molecular weight of 628.80 g/mol, XLogP of 3.98, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide is sourced from PubChem (CID 135183844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).