(2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C23H30N2O7S — CID 3045518

IUPAC(2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)COc1ccc(CC(CC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H30N2O7S/c1-12(2)11-32-15-7-5-13(6-8-15)9-14(21(28)29)10-16(26)24-17-19(27)25-18(22(30)31)23(3,4)33-20(17)25/h5-8,12,14,17-18,20H,9-11H2,1-4H3,(H,24,26)(H,28,29)(H,30,31)/t14?,17-,18+,20-/m1/s1
InChIKeyLQDPQSUDTOLBPR-UKEUYLTOSA-N
MW478.57 g/mol
LogP1.99
Rot. Bonds10

About (2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 3045518) has the molecular formula C23H30N2O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID3045518
Molecular FormulaC23H30N2O7S
Molecular Weight478.57 g/mol
Exact Mass478.18
IUPAC Name(2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)COc1ccc(CC(CC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H30N2O7S/c1-12(2)11-32-15-7-5-13(6-8-15)9-14(21(28)29)10-16(26)24-17-19(27)25-18(22(30)31)23(3,4)33-20(17)25/h5-8,12,14,17-18,20H,9-11H2,1-4H3,(H,24,26)(H,28,29)(H,30,31)/t14?,17-,18+,20-/m1/s1
InChIKeyLQDPQSUDTOLBPR-UKEUYLTOSA-N
XLogP1.99
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6S)-6-[[2-(4-hydroxyphenoxy)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 13051369
(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
(2S,5S,6S)-6-[[(4S)-4-(4-butoxyphenyl)-4-carboxybutanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 163170158
potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride;zinc
CID 173413182
N,N'-dibenzylethane-1,2-diamine;bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid);octahydrate
CID 86278240
6-[[2-carboxy-4-[4-(chloromethyl)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 21493847
(2S,5R)-6-[[3-amino-3-(furan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70588190
(2R,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7048743
(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70421999
benzyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24747551
(2R,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6093236
(2R,5R,6R)-6-[[(2R)-2-carboxy-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6347536

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 3045518) is (2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)COc1ccc(CC(CC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is LQDPQSUDTOLBPR-UKEUYLTOSA-N. The full InChI is InChI=1S/C23H30N2O7S/c1-12(2)11-32-15-7-5-13(6-8-15)9-14(21(28)29)10-16(26)24-17-19(27)25-18(22(30)31)23(3,4)33-20(17)25/h5-8,12,14,17-18,20H,9-11H2,1-4H3,(H,24,26)(H,28,29)(H,30,31)/t14?,17-,18+,20-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 478.57 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 3045518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).