[2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium

C10H19N4O4S2+ — CID 163533382

IUPAC[2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium
SMILESCC(=O)NC(CSSCC(NC(C)=O)C([NH3+])=O)C(N)=O
InChIInChI=1S/C10H18N4O4S2/c1-5(15)13-7(9(11)17)3-19-20-4-8(10(12)18)14-6(2)16/h7-8H,3-4H2,1-2H3,(H2,11,17)(H2,12,18)(H,13,15)(H,14,16)/p+1
InChIKeyDUWDVURMXRFATH-UHFFFAOYSA-O
MW323.42 g/mol
LogP-2.37
Rot. Bonds9

About [2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium

[2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium (PubChem CID 163533382) has the molecular formula C10H19N4O4S2+ and a molecular weight of 323.42 g/mol. Its IUPAC name is [2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium.

Molecular Properties

Compound Name[2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium
PubChem CID163533382
Molecular FormulaC10H19N4O4S2+
Molecular Weight323.42 g/mol
Exact Mass323.08
IUPAC Name[2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium
SMILESCC(=O)NC(CSSCC(NC(C)=O)C([NH3+])=O)C(N)=O
InChIInChI=1S/C10H18N4O4S2/c1-5(15)13-7(9(11)17)3-19-20-4-8(10(12)18)14-6(2)16/h7-8H,3-4H2,1-2H3,(H2,11,17)(H2,12,18)(H,13,15)(H,14,16)/p+1
InChIKeyDUWDVURMXRFATH-UHFFFAOYSA-O
XLogP-2.37
TPSA146.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 5-2.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate
CID 21122768
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamido-3-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylpropanamide
CID 130374120
N-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide
CID 91328752
2-acetamidopentanamide
CID 23273489
CID 170171957
CID 170171957
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
CID 155380964
S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate
CID 53380509
(3R)-3-acetamido-4-oxopentanamide
CID 58664367

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium?
The IUPAC name of [2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium (CID 163533382) is [2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium.
What is the SMILES notation for [2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium?
The canonical SMILES for [2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium is CC(=O)NC(CSSCC(NC(C)=O)C([NH3+])=O)C(N)=O.
What is the InChIKey of [2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium?
The InChIKey is DUWDVURMXRFATH-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N4O4S2/c1-5(15)13-7(9(11)17)3-19-20-4-8(10(12)18)14-6(2)16/h7-8H,3-4H2,1-2H3,(H2,11,17)(H2,12,18)(H,13,15)(H,14,16)/p+1.
What are the key properties of [2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium?
[2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium has a molecular weight of 323.42 g/mol, XLogP of -2.37, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium is sourced from PubChem (CID 163533382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).