2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid

C16H30N6O8S2 — CID 174450723

IUPAC2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C10H16N2O6S2.C6H14N4O2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14;7-4(5(11)12)2-1-3-10-6(8)9/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyPDPRHPIUHLVMOJ-UHFFFAOYSA-N
MW498.58 g/mol
LogP-2.00
Rot. Bonds14

About 2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid

2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 174450723) has the molecular formula C16H30N6O8S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
PubChem CID174450723
Molecular FormulaC16H30N6O8S2
Molecular Weight498.58 g/mol
Exact Mass498.16
IUPAC Name2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C10H16N2O6S2.C6H14N4O2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14;7-4(5(11)12)2-1-3-10-6(8)9/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyPDPRHPIUHLVMOJ-UHFFFAOYSA-N
XLogP-2.00
TPSA260.52 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 5-2.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid with MolForge

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Related Compounds

acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
CID 170171957
CID 170171957
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate
CID 87670814
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid (CID 174450723) is 2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid is CC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O.NC(N)=NCCCC(N)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is PDPRHPIUHLVMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O6S2.C6H14N4O2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14;7-4(5(11)12)2-1-3-10-6(8)9/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18);4H,1-3,7H2,(H,11,12)(H4,8,9,10).
What are the key properties of 2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid?
2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 498.58 g/mol, XLogP of -2.00, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 174450723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).