3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H19N3O8S — CID 59034659

IUPAC3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCCOCO)C2SC1
InChIInChI=1S/C14H19N3O8S/c15-14(23)25-4-7-5-26-12-9(11(20)17(12)10(7)13(21)22)16-8(19)2-1-3-24-6-18/h9,12,18H,1-6H2,(H2,15,23)(H,16,19)(H,21,22)
InChIKeyHCHFOULJCIPNLP-UHFFFAOYSA-N
MW389.39 g/mol
LogP-1.43
Rot. Bonds9

About 3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 59034659) has the molecular formula C14H19N3O8S and a molecular weight of 389.39 g/mol. Its IUPAC name is 3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID59034659
Molecular FormulaC14H19N3O8S
Molecular Weight389.39 g/mol
Exact Mass389.09
IUPAC Name3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCCOCO)C2SC1
InChIInChI=1S/C14H19N3O8S/c15-14(23)25-4-7-5-26-12-9(11(20)17(12)10(7)13(21)22)16-8(19)2-1-3-24-6-18/h9,12,18H,1-6H2,(H2,15,23)(H,16,19)(H,21,22)
InChIKeyHCHFOULJCIPNLP-UHFFFAOYSA-N
XLogP-1.43
TPSA168.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7R)-3-(carbamoyloxymethyl)-7-(5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11281052
(6S)-3-(acetyloxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18650185
(6S,7S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524612
3-(carbamoyloxymethyl)-7-[[5-carboxy-5-(phenylcarbamoylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 20575545
(6S,7R)-3-(acetyloxymethyl)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 640442
(6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70567253
(6S,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6S,7R)-3-(carbamoyloxymethyl)-7-[[5-carboxy-5-[(2-nitrophenyl)sulfanylamino]pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796654
(6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504779
(6R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70626917
(6R,7S)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22819002

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 59034659) is 3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCCOCO)C2SC1.
What is the InChIKey of 3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is HCHFOULJCIPNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O8S/c15-14(23)25-4-7-5-26-12-9(11(20)17(12)10(7)13(21)22)16-8(19)2-1-3-24-6-18/h9,12,18H,1-6H2,(H2,15,23)(H,16,19)(H,21,22).
What are the key properties of 3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 389.39 g/mol, XLogP of -1.43, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoyloxymethyl)-7-[4-(hydroxymethoxy)butanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 59034659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).