3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid

C18H19N5O7S2 — CID 21244591

IUPAC3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESNC(=O)NC(C(=O)NC(C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ccccc1)c1cccs1
InChIInChI=1S/C18H19N5O7S2/c19-18(27)22-14(12-7-4-8-31-12)16(25)21-13(10-5-2-1-3-6-10)15(24)20-11-9-23(17(11)26)32(28,29)30/h1-8,11,13-14H,9H2,(H,20,24)(H,21,25)(H3,19,22,27)(H,28,29,30)
InChIKeySCRSYBIPNDAMBD-UHFFFAOYSA-N
MW481.51 g/mol
LogP-0.56
Rot. Bonds8

About 3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid

3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 21244591) has the molecular formula C18H19N5O7S2 and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID21244591
Molecular FormulaC18H19N5O7S2
Molecular Weight481.51 g/mol
Exact Mass481.07
IUPAC Name3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESNC(=O)NC(C(=O)NC(C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ccccc1)c1cccs1
InChIInChI=1S/C18H19N5O7S2/c19-18(27)22-14(12-7-4-8-31-12)16(25)21-13(10-5-2-1-3-6-10)15(24)20-11-9-23(17(11)26)32(28,29)30/h1-8,11,13-14H,9H2,(H,20,24)(H,21,25)(H3,19,22,27)(H,28,29,30)
InChIKeySCRSYBIPNDAMBD-UHFFFAOYSA-N
XLogP-0.56
TPSA188.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 12834627
3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 158650599
2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid
CID 158990364
sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
CID 173396352
3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 54143380
(3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 57131346
2-oxo-3-[[2-[[4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonic acid
CID 21244513
sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 23705509
3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 88627317
2-(carbamoylamino)-2-thiophen-2-ylacetamide
CID 54396307
sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid
CID 173396661
(2R)-N-cyclopropyl-2-phenyl-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 9051615

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 21244591) is 3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid is NC(=O)NC(C(=O)NC(C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ccccc1)c1cccs1.
What is the InChIKey of 3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is SCRSYBIPNDAMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O7S2/c19-18(27)22-14(12-7-4-8-31-12)16(25)21-13(10-5-2-1-3-6-10)15(24)20-11-9-23(17(11)26)32(28,29)30/h1-8,11,13-14H,9H2,(H,20,24)(H,21,25)(H3,19,22,27)(H,28,29,30).
What are the key properties of 3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 481.51 g/mol, XLogP of -0.56, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 21244591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).