[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid

C16H22N3O5PS — CID 70619837

IUPAC[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid
SMILESCC1(C)S[C@@H]2C(NC(=O)Cc3ccccc3CN)C(=O)N2C1P(=O)(O)O
InChIInChI=1S/C16H22N3O5PS/c1-16(2)15(25(22,23)24)19-13(21)12(14(19)26-16)18-11(20)7-9-5-3-4-6-10(9)8-17/h3-6,12,14-15H,7-8,17H2,1-2H3,(H,18,20)(H2,22,23,24)/t12?,14-,15?/m1/s1
InChIKeyWYYBJOVKFACTQF-HNFVBEJKSA-N
MW399.41 g/mol
LogP0.37
Rot. Bonds5

About [(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid

[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid (PubChem CID 70619837) has the molecular formula C16H22N3O5PS and a molecular weight of 399.41 g/mol. Its IUPAC name is [(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid
PubChem CID70619837
Molecular FormulaC16H22N3O5PS
Molecular Weight399.41 g/mol
Exact Mass399.10
IUPAC Name[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid
SMILESCC1(C)S[C@@H]2C(NC(=O)Cc3ccccc3CN)C(=O)N2C1P(=O)(O)O
InChIInChI=1S/C16H22N3O5PS/c1-16(2)15(25(22,23)24)19-13(21)12(14(19)26-16)18-11(20)7-9-5-3-4-6-10(9)8-17/h3-6,12,14-15H,7-8,17H2,1-2H3,(H,18,20)(H2,22,23,24)/t12?,14-,15?/m1/s1
InChIKeyWYYBJOVKFACTQF-HNFVBEJKSA-N
XLogP0.37
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-3,3-dimethyl-7-oxo-6-[(2-thiophen-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid
CID 22801009
[(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid
CID 88805499
[5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 70604926
N-[(6R)-2-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 134260107
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
(2S,5R,6R)-3,3-dimethyl-6-[(2-naphthalen-1-ylacetyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797426
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 13241760
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
(2-fluorophenyl)methyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate
CID 149405704
N-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 102461637

Frequently Asked Questions

What is the IUPAC name of [(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid?
The IUPAC name of [(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid (CID 70619837) is [(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid.
What is the SMILES notation for [(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid?
The canonical SMILES for [(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid is CC1(C)S[C@@H]2C(NC(=O)Cc3ccccc3CN)C(=O)N2C1P(=O)(O)O.
What is the InChIKey of [(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid?
The InChIKey is WYYBJOVKFACTQF-HNFVBEJKSA-N. The full InChI is InChI=1S/C16H22N3O5PS/c1-16(2)15(25(22,23)24)19-13(21)12(14(19)26-16)18-11(20)7-9-5-3-4-6-10(9)8-17/h3-6,12,14-15H,7-8,17H2,1-2H3,(H,18,20)(H2,22,23,24)/t12?,14-,15?/m1/s1.
What are the key properties of [(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid?
[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid has a molecular weight of 399.41 g/mol, XLogP of 0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]phosphonic acid is sourced from PubChem (CID 70619837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).