2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C11H19N3O7S — CID 1082

IUPAC2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSCO)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)
InChIKeyPIUSLWSYOYFRFR-UHFFFAOYSA-N
MW337.35 g/mol
LogP-2.45
Rot. Bonds11

About 2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 1082) has the molecular formula C11H19N3O7S and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID1082
Molecular FormulaC11H19N3O7S
Molecular Weight337.35 g/mol
Exact Mass337.09
IUPAC Name2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CSCO)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)
InChIKeyPIUSLWSYOYFRFR-UHFFFAOYSA-N
XLogP-2.45
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.35
LogP ≤ 5-2.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 1082) is 2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CSCO)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is PIUSLWSYOYFRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21).
What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 337.35 g/mol, XLogP of -2.45, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-(carboxymethylamino)-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 1082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).