2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C15H23N3O9S — CID 10295709

IUPAC2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)C(=O)CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C15H23N3O9S/c1-2-27-15(26)10(19)7-28-6-9(13(23)17-5-12(21)22)18-11(20)4-3-8(16)14(24)25/h8-9H,2-7,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)
InChIKeyZKDPJXDYQZXRJS-UHFFFAOYSA-N
MW421.43 g/mol
LogP-2.27
Rot. Bonds14

About 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10295709) has the molecular formula C15H23N3O9S and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID10295709
Molecular FormulaC15H23N3O9S
Molecular Weight421.43 g/mol
Exact Mass421.12
IUPAC Name2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)C(=O)CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C15H23N3O9S/c1-2-27-15(26)10(19)7-28-6-9(13(23)17-5-12(21)22)18-11(20)4-3-8(16)14(24)25/h8-9H,2-7,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)
InChIKeyZKDPJXDYQZXRJS-UHFFFAOYSA-N
XLogP-2.27
TPSA202.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 5-2.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 10295709) is 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCOC(=O)C(=O)CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is ZKDPJXDYQZXRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O9S/c1-2-27-15(26)10(19)7-28-6-9(13(23)17-5-12(21)22)18-11(20)4-3-8(16)14(24)25/h8-9H,2-7,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25).
What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 421.43 g/mol, XLogP of -2.27, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-(carboxymethylamino)-3-(3-ethoxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10295709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).