2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C10H16N4O7S — CID 54131427

IUPAC2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CS)C(=O)N(CC(=O)O)N=O)C(=O)O
InChIInChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)12-6(4-22)9(18)14(13-21)3-8(16)17/h5-6,22H,1-4,11H2,(H,12,15)(H,16,17)(H,19,20)
InChIKeyNUQKANILMYGDHJ-UHFFFAOYSA-N
MW336.33 g/mol
LogP-1.81
Rot. Bonds10

About 2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 54131427) has the molecular formula C10H16N4O7S and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID54131427
Molecular FormulaC10H16N4O7S
Molecular Weight336.33 g/mol
Exact Mass336.07
IUPAC Name2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CS)C(=O)N(CC(=O)O)N=O)C(=O)O
InChIInChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)12-6(4-22)9(18)14(13-21)3-8(16)17/h5-6,22H,1-4,11H2,(H,12,15)(H,16,17)(H,19,20)
InChIKeyNUQKANILMYGDHJ-UHFFFAOYSA-N
XLogP-1.81
TPSA179.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 91539145
2-amino-5-[[1-[(4-bromophenyl)methyl-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54105489
CID 158170006
CID 158170006
CID 157487593
CID 157487593

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 54131427) is 2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CS)C(=O)N(CC(=O)O)N=O)C(=O)O.
What is the InChIKey of 2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is NUQKANILMYGDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)12-6(4-22)9(18)14(13-21)3-8(16)17/h5-6,22H,1-4,11H2,(H,12,15)(H,16,17)(H,19,20).
What are the key properties of 2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 336.33 g/mol, XLogP of -1.81, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 54131427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).