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

C20H22N4O4 — CID 118300326

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C20H22N4O4/c1-2-15(13-6-4-3-5-7-13)23-20(28)24-17(19(26)27)14(18(24)25)10-12-8-9-22-16(21)11-12/h3-9,11,14-15,17H,2,10H2,1H3,(H2,21,22)(H,23,28)(H,26,27)/t14-,15-,17+/m1/s1
InChIKeyNMHYYBVAUKWETK-INMHGKMJSA-N
MW382.42 g/mol
LogP1.98
Rot. Bonds6

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid (PubChem CID 118300326) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid
PubChem CID118300326
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid
SMILESCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C20H22N4O4/c1-2-15(13-6-4-3-5-7-13)23-20(28)24-17(19(26)27)14(18(24)25)10-12-8-9-22-16(21)11-12/h3-9,11,14-15,17H,2,10H2,1H3,(H2,21,22)(H,23,28)(H,26,27)/t14-,15-,17+/m1/s1
InChIKeyNMHYYBVAUKWETK-INMHGKMJSA-N
XLogP1.98
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid (CID 118300326) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccccc1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid?
The InChIKey is NMHYYBVAUKWETK-INMHGKMJSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-2-15(13-6-4-3-5-7-13)23-20(28)24-17(19(26)27)14(18(24)25)10-12-8-9-22-16(21)11-12/h3-9,11,14-15,17H,2,10H2,1H3,(H2,21,22)(H,23,28)(H,26,27)/t14-,15-,17+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 118300326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).