(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

C19H26N4O4 — CID 118291958

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C19H26N4O4/c1-11(13-5-3-2-4-6-13)22-19(27)23-16(18(25)26)14(17(23)24)9-12-7-8-21-15(20)10-12/h7-8,10-11,13-14,16H,2-6,9H2,1H3,(H2,20,21)(H,22,27)(H,25,26)/t11-,14-,16+/m1/s1
InChIKeyNYPSZHLKEMYZKK-XFJVYGCCSA-N
MW374.44 g/mol
LogP1.80
Rot. Bonds5

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118291958) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118291958
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C19H26N4O4/c1-11(13-5-3-2-4-6-13)22-19(27)23-16(18(25)26)14(17(23)24)9-12-7-8-21-15(20)10-12/h7-8,10-11,13-14,16H,2-6,9H2,1H3,(H2,20,21)(H,22,27)(H,25,26)/t11-,14-,16+/m1/s1
InChIKeyNYPSZHLKEMYZKK-XFJVYGCCSA-N
XLogP1.80
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.80
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]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 118291958) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is C[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]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is NYPSZHLKEMYZKK-XFJVYGCCSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-11(13-5-3-2-4-6-13)22-19(27)23-16(18(25)26)14(17(23)24)9-12-7-8-21-15(20)10-12/h7-8,10-11,13-14,16H,2-6,9H2,1H3,(H2,20,21)(H,22,27)(H,25,26)/t11-,14-,16+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 1.80, 5 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]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118291958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).