(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid

C19H20N4O4 — CID 148520362

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid
SMILESC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccccn1
InChIInChI=1S/C19H20N4O4/c1-11(14-4-2-3-6-21-14)8-16(24)23-17(19(26)27)13(18(23)25)9-12-5-7-22-15(20)10-12/h2-7,10-11,13,17H,8-9H2,1H3,(H2,20,22)(H,26,27)/t11-,13+,17-/m0/s1
InChIKeyMOHAWELZANDCIJ-PPHDSNJXSA-N
MW368.39 g/mol
LogP1.23
Rot. Bonds6

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid (PubChem CID 148520362) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid
PubChem CID148520362
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid
SMILESC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccccn1
InChIInChI=1S/C19H20N4O4/c1-11(14-4-2-3-6-21-14)8-16(24)23-17(19(26)27)13(18(23)25)9-12-5-7-22-15(20)10-12/h2-7,10-11,13,17H,8-9H2,1H3,(H2,20,22)(H,26,27)/t11-,13+,17-/m0/s1
InChIKeyMOHAWELZANDCIJ-PPHDSNJXSA-N
XLogP1.23
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-4-oxoazetidine-2-carboxylic acid
CID 157393023
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide
CID 157290882
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate
CID 147920892
(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxymethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one
CID 148786590
[1-[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidin-1-yl]-2-methylprop-1-enyl]azanide
CID 163502987
(3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(2,2-diphenylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 138546249
3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid
CID 123522732
(2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid
CID 126555424
3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 123788534
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123511480
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide
CID 161002981
(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(3-methyl-1,2-oxazol-4-yl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one
CID 158506897

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid (CID 148520362) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid is C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccccn1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid?
The InChIKey is MOHAWELZANDCIJ-PPHDSNJXSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-11(14-4-2-3-6-21-14)8-16(24)23-17(19(26)27)13(18(23)25)9-12-5-7-22-15(20)10-12/h2-7,10-11,13,17H,8-9H2,1H3,(H2,20,22)(H,26,27)/t11-,13+,17-/m0/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 148520362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).