sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate

C16H20N5NaO7S — CID 23705509

IUPACsodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCNC(=O)C(N)CC(=O)NC(C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1ccccc1.[Na+]
InChIInChI=1S/C16H21N5O7S.Na/c1-18-14(23)10(17)7-12(22)20-13(9-5-3-2-4-6-9)15(24)19-11-8-21(16(11)25)29(26,27)28;/h2-6,10-11,13H,7-8,17H2,1H3,(H,18,23)(H,19,24)(H,20,22)(H,26,27,28);/q;+1/p-1
InChIKeyVRMODNZYBSXRBR-UHFFFAOYSA-M
MW449.42 g/mol
LogP-5.90
Rot. Bonds8

About sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate

sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate (PubChem CID 23705509) has the molecular formula C16H20N5NaO7S and a molecular weight of 449.42 g/mol. Its IUPAC name is sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
PubChem CID23705509
Molecular FormulaC16H20N5NaO7S
Molecular Weight449.42 g/mol
Exact Mass449.10
IUPAC Namesodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCNC(=O)C(N)CC(=O)NC(C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1ccccc1.[Na+]
InChIInChI=1S/C16H21N5O7S.Na/c1-18-14(23)10(17)7-12(22)20-13(9-5-3-2-4-6-9)15(24)19-11-8-21(16(11)25)29(26,27)28;/h2-6,10-11,13H,7-8,17H2,1H3,(H,18,23)(H,19,24)(H,20,22)(H,26,27,28);/q;+1/p-1
InChIKeyVRMODNZYBSXRBR-UHFFFAOYSA-M
XLogP-5.90
TPSA190.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 5-5.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 70417909
sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 70392266
sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 88628859
2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid
CID 158990364
3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 21244591
pyridin-1-ium-1-yl 2-oxo-3-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]azetidine-1-sulfonate
CID 70390654
3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 158650599
3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 54143380
sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate
CID 70391934
sodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate
CID 70419180
sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate
CID 88629749
(2R)-2-[[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]acetyl]amino]-N-methyl-2-phenylacetamide
CID 94413285

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?
The IUPAC name of sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate (CID 23705509) is sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate is CNC(=O)C(N)CC(=O)NC(C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1ccccc1.[Na+].
What is the InChIKey of sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?
The InChIKey is VRMODNZYBSXRBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21N5O7S.Na/c1-18-14(23)10(17)7-12(22)20-13(9-5-3-2-4-6-9)15(24)19-11-8-21(16(11)25)29(26,27)28;/h2-6,10-11,13H,7-8,17H2,1H3,(H,18,23)(H,19,24)(H,20,22)(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?
sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 449.42 g/mol, XLogP of -5.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 23705509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).