(2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H21ClN2O5S — CID 22802194

IUPAC(2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(Oc1ccccc1Cl)C(=O)N[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C18H21ClN2O5S/c1-9(26-11-8-6-5-7-10(11)19)13(22)20-18(4)15(25)21-12(14(23)24)17(2,3)27-16(18)21/h5-9,12,16H,1-4H3,(H,20,22)(H,23,24)/t9?,12-,16+,18-/m0/s1
InChIKeyYSUHXQKPFYCFHJ-DPFQTMGHSA-N
MW412.90 g/mol
LogP2.13
Rot. Bonds5

About (2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22802194) has the molecular formula C18H21ClN2O5S and a molecular weight of 412.90 g/mol. Its IUPAC name is (2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22802194
Molecular FormulaC18H21ClN2O5S
Molecular Weight412.90 g/mol
Exact Mass412.09
IUPAC Name(2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(Oc1ccccc1Cl)C(=O)N[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C18H21ClN2O5S/c1-9(26-11-8-6-5-7-10(11)19)13(22)20-18(4)15(25)21-12(14(23)24)17(2,3)27-16(18)21/h5-9,12,16H,1-4H3,(H,20,22)(H,23,24)/t9?,12-,16+,18-/m0/s1
InChIKeyYSUHXQKPFYCFHJ-DPFQTMGHSA-N
XLogP2.13
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R,6S)-6-[[2,6-di(propan-2-yl)benzoyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602924
(2S,5R,6S)-6-[2-(3-bromophenoxy)butanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22802203
(2R)-2-(2-chlorophenoxy)-N-(methylcarbamoyl)propanamide
CID 7815932
(2S,5R)-6-acetyl-6-[(2-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54108982
(2S,5R)-3,3,6-trimethyl-6-[[2-(4-nitrophenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54554375
(2R)-2-[2-(2-chlorophenoxy)propanoylamino]propanoic acid
CID 54990962
(2S,5R,6S)-6-acetyl-6-[2-(2-methoxyphenoxy)decanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22790999
(2S)-2-(2-chlorophenoxy)-N-[(1R)-1-phenylethyl]propanamide
CID 42563640
2-(2-chlorophenoxy)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83030471
(2S,5R,6S)-6-acetamido-3,3-dimethyl-6-(methylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88832581
(2R)-2-(2-chlorophenoxy)-N-(ethylcarbamoyl)propanamide
CID 2631962
methyl 3-[2-(2-chlorophenoxy)propanoylamino]propanoate
CID 60739964

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22802194) is (2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(Oc1ccccc1Cl)C(=O)N[C@@]1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is YSUHXQKPFYCFHJ-DPFQTMGHSA-N. The full InChI is InChI=1S/C18H21ClN2O5S/c1-9(26-11-8-6-5-7-10(11)19)13(22)20-18(4)15(25)21-12(14(23)24)17(2,3)27-16(18)21/h5-9,12,16H,1-4H3,(H,20,22)(H,23,24)/t9?,12-,16+,18-/m0/s1.
What are the key properties of (2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 412.90 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22802194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).