2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid

C18H34N4O6S2 — CID 23424270

IUPAC2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESCC(C)(C)C(N)C(=O)NC(CSSCC(NC(=O)C(N)C(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C18H34N4O6S2/c1-17(2,3)11(19)13(23)21-9(15(25)26)7-29-30-8-10(16(27)28)22-14(24)12(20)18(4,5)6/h9-12H,7-8,19-20H2,1-6H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKeyGBNFPCVLMYXNBD-UHFFFAOYSA-N
MW466.63 g/mol
LogP0.25
Rot. Bonds11

About 2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid

2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid (PubChem CID 23424270) has the molecular formula C18H34N4O6S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
PubChem CID23424270
Molecular FormulaC18H34N4O6S2
Molecular Weight466.63 g/mol
Exact Mass466.19
IUPAC Name2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESCC(C)(C)C(N)C(=O)NC(CSSCC(NC(=O)C(N)C(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C18H34N4O6S2/c1-17(2,3)11(19)13(23)21-9(15(25)26)7-29-30-8-10(16(27)28)22-14(24)12(20)18(4,5)6/h9-12H,7-8,19-20H2,1-6H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKeyGBNFPCVLMYXNBD-UHFFFAOYSA-N
XLogP0.25
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 50.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-hydroxypropanoic acid
CID 103930250
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]butanoic acid
CID 103929498
2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-methoxybutanoic acid
CID 62478300
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 103930427
2-[(2-amino-3,3-dimethylbutanoyl)amino]hexanoic acid
CID 76894181
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 88506770
2-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid
CID 71317997
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 88519448
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 122223473
CID 170171957
CID 170171957

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The IUPAC name of 2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid (CID 23424270) is 2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid is CC(C)(C)C(N)C(=O)NC(CSSCC(NC(=O)C(N)C(C)(C)C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The InChIKey is GBNFPCVLMYXNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O6S2/c1-17(2,3)11(19)13(23)21-9(15(25)26)7-29-30-8-10(16(27)28)22-14(24)12(20)18(4,5)6/h9-12H,7-8,19-20H2,1-6H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid?
2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid has a molecular weight of 466.63 g/mol, XLogP of 0.25, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 23424270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).