2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate

C20H32N6O12S2 — CID 23278190

IUPAC2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate
SMILES[NH3+]C(CCC(=O)O)C(=O)NC(CSSCC(NC(=O)C([NH3+])CCC(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-]
InChIInChI=1S/C20H32N6O12S2/c21-9(1-3-13(27)28)17(35)25-11(19(37)23-5-15(31)32)7-39-40-8-12(20(38)24-6-16(33)34)26-18(36)10(22)2-4-14(29)30/h9-12H,1-8,21-22H2,(H,23,37)(H,24,38)(H,25,35)(H,26,36)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyUQDBSIGDEDZKHA-UHFFFAOYSA-N
MW612.64 g/mol
LogP-7.98
Rot. Bonds21

About 2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate

2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate (PubChem CID 23278190) has the molecular formula C20H32N6O12S2 and a molecular weight of 612.64 g/mol. Its IUPAC name is 2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate
PubChem CID23278190
Molecular FormulaC20H32N6O12S2
Molecular Weight612.64 g/mol
Exact Mass612.15
IUPAC Name2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate
SMILES[NH3+]C(CCC(=O)O)C(=O)NC(CSSCC(NC(=O)C([NH3+])CCC(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-]
InChIInChI=1S/C20H32N6O12S2/c21-9(1-3-13(27)28)17(35)25-11(19(37)23-5-15(31)32)7-39-40-8-12(20(38)24-6-16(33)34)26-18(36)10(22)2-4-14(29)30/h9-12H,1-8,21-22H2,(H,23,37)(H,24,38)(H,25,35)(H,26,36)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyUQDBSIGDEDZKHA-UHFFFAOYSA-N
XLogP-7.98
TPSA326.54 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 5-7.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate with MolForge

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Related Compounds

[4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium
CID 23278192
(4S)-4-amino-5-[[(2R)-3-[[(2R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 101064592
(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 86765350
5-[[(2R)-3-[[(2R)-2-(4-carboxybutanoylamino)-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 135274397
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 7048684
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 134820169
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 134820563
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
(2S)-2-azaniumyl-5-[[(2R)-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanyl-1-(carboxylatomethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 91820399
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate
CID 7022319

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate?
The IUPAC name of 2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate (CID 23278190) is 2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate.
What is the SMILES notation for 2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate?
The canonical SMILES for 2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate is [NH3+]C(CCC(=O)O)C(=O)NC(CSSCC(NC(=O)C([NH3+])CCC(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate?
The InChIKey is UQDBSIGDEDZKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O12S2/c21-9(1-3-13(27)28)17(35)25-11(19(37)23-5-15(31)32)7-39-40-8-12(20(38)24-6-16(33)34)26-18(36)10(22)2-4-14(29)30/h9-12H,1-8,21-22H2,(H,23,37)(H,24,38)(H,25,35)(H,26,36)(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate?
2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate has a molecular weight of 612.64 g/mol, XLogP of -7.98, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate is sourced from PubChem (CID 23278190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).