(4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid

C13H17N3O6S — CID 175674355

IUPAC(4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid
SMILESC[C@@H](O)C1C(=O)OC(=O)N2C(C(=O)O)=C(SCC/N=C/N)C[C@H]12
InChIInChI=1S/C13H17N3O6S/c1-6(17)9-7-4-8(23-3-2-15-5-14)10(11(18)19)16(7)13(21)22-12(9)20/h5-7,9,17H,2-4H2,1H3,(H2,14,15)(H,18,19)/t6-,7-,9?/m1/s1
InChIKeyRZKMGEJCKQXVQH-UMPGHQJDSA-N
MW343.36 g/mol
LogP-0.25
Rot. Bonds6

About (4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid

(4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid (PubChem CID 175674355) has the molecular formula C13H17N3O6S and a molecular weight of 343.36 g/mol. Its IUPAC name is (4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid.

Molecular Properties

Compound Name(4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid
PubChem CID175674355
Molecular FormulaC13H17N3O6S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Name(4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid
SMILESC[C@@H](O)C1C(=O)OC(=O)N2C(C(=O)O)=C(SCC/N=C/N)C[C@H]12
InChIInChI=1S/C13H17N3O6S/c1-6(17)9-7-4-8(23-3-2-15-5-14)10(11(18)19)16(7)13(21)22-12(9)20/h5-7,9,17H,2-4H2,1H3,(H2,14,15)(H,18,19)/t6-,7-,9?/m1/s1
InChIKeyRZKMGEJCKQXVQH-UMPGHQJDSA-N
XLogP-0.25
TPSA142.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid?
The IUPAC name of (4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid (CID 175674355) is (4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid.
What is the SMILES notation for (4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid?
The canonical SMILES for (4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid is C[C@@H](O)C1C(=O)OC(=O)N2C(C(=O)O)=C(SCC/N=C/N)C[C@H]12.
What is the InChIKey of (4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid?
The InChIKey is RZKMGEJCKQXVQH-UMPGHQJDSA-N. The full InChI is InChI=1S/C13H17N3O6S/c1-6(17)9-7-4-8(23-3-2-15-5-14)10(11(18)19)16(7)13(21)22-12(9)20/h5-7,9,17H,2-4H2,1H3,(H2,14,15)(H,18,19)/t6-,7-,9?/m1/s1.
What are the key properties of (4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid?
(4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid has a molecular weight of 343.36 g/mol, XLogP of -0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-[2-(aminomethylideneamino)ethylsulfanyl]-4-[(1R)-1-hydroxyethyl]-1,3-dioxo-4a,5-dihydro-4H-pyrrolo[1,2-c][1,3]oxazine-7-carboxylic acid is sourced from PubChem (CID 175674355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).