(2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid

C14H23NO7S2 — CID 134483035

IUPAC(2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)(C)C(=O)OCOC(=O)SC(C)(C)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C14H23NO7S2/c1-13(2,3)11(19)21-7-22-12(20)24-14(4,5)10(18)15-8(6-23)9(16)17/h8,23H,6-7H2,1-5H3,(H,15,18)(H,16,17)/t8-/m0/s1
InChIKeyCOKXESZRJNJYPE-QMMMGPOBSA-N
MW381.47 g/mol
LogP1.68
Rot. Bonds7

About (2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 134483035) has the molecular formula C14H23NO7S2 and a molecular weight of 381.47 g/mol. Its IUPAC name is (2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID134483035
Molecular FormulaC14H23NO7S2
Molecular Weight381.47 g/mol
Exact Mass381.09
IUPAC Name(2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)(C)C(=O)OCOC(=O)SC(C)(C)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C14H23NO7S2/c1-13(2,3)11(19)21-7-22-12(20)24-14(4,5)10(18)15-8(6-23)9(16)17/h8,23H,6-7H2,1-5H3,(H,15,18)(H,16,17)/t8-/m0/s1
InChIKeyCOKXESZRJNJYPE-QMMMGPOBSA-N
XLogP1.68
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

(2R)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid
CID 134483128
benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate
CID 134483056
2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
CID 2459
2-amino-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
CID 142436448
(2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid
CID 169435121
methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
CID 158382344
[(2R)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-1-methoxy-1-oxopropan-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
CID 142436146
(2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid
CID 54163012
cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
CID 134483005
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
(2R)-2-(ethylcarbamoylamino)-3-sulfanylpropanoic acid
CID 23618356

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 134483035) is (2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid is CC(C)(C)C(=O)OCOC(=O)SC(C)(C)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is COKXESZRJNJYPE-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H23NO7S2/c1-13(2,3)11(19)21-7-22-12(20)24-14(4,5)10(18)15-8(6-23)9(16)17/h8,23H,6-7H2,1-5H3,(H,15,18)(H,16,17)/t8-/m0/s1.
What are the key properties of (2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 381.47 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 134483035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).