2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid

C10H16N4O6S2 — CID 175606443

IUPAC2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid
SMILESNC(CCC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(=O)S
InChIInChI=1S/C10H16N4O6S2/c11-5(10(19)21)1-2-7(15)13-6(4-22-14-20)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,21)
InChIKeyOCHLZIOSRHIRSX-UHFFFAOYSA-N
MW352.39 g/mol
LogP-1.35
Rot. Bonds11

About 2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid

2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid (PubChem CID 175606443) has the molecular formula C10H16N4O6S2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid
PubChem CID175606443
Molecular FormulaC10H16N4O6S2
Molecular Weight352.39 g/mol
Exact Mass352.05
IUPAC Name2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid
SMILESNC(CCC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(=O)S
InChIInChI=1S/C10H16N4O6S2/c11-5(10(19)21)1-2-7(15)13-6(4-22-14-20)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,21)
InChIKeyOCHLZIOSRHIRSX-UHFFFAOYSA-N
XLogP-1.35
TPSA168.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 5-1.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-5-[[1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 3514
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate
CID 171777167
2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 23634192
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
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 16684477
bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 73254850
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593
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;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 174735435
(2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 122377214
(2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid
CID 87191915
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 174868868

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid (CID 175606443) is 2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid is NC(CCC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(=O)S.
What is the InChIKey of 2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid?
The InChIKey is OCHLZIOSRHIRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O6S2/c11-5(10(19)21)1-2-7(15)13-6(4-22-14-20)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,21).
What are the key properties of 2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid?
2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid has a molecular weight of 352.39 g/mol, XLogP of -1.35, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 175606443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).