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

C21H30N4O4 — CID 91827409

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)C1CCCCCCC1
InChIInChI=1S/C21H30N4O4/c1-13(15-7-5-3-2-4-6-8-15)24-21(29)25-18(20(27)28)16(19(25)26)11-14-9-10-23-17(22)12-14/h9-10,12-13,15-16,18H,2-8,11H2,1H3,(H2,22,23)(H,24,29)(H,27,28)/t13-,16-,18+/m1/s1
InChIKeyQPVLDUCHRPJGCJ-QBIMZIAESA-N
MW402.50 g/mol
LogP2.58
Rot. Bonds5

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 91827409) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID91827409
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)C1CCCCCCC1
InChIInChI=1S/C21H30N4O4/c1-13(15-7-5-3-2-4-6-8-15)24-21(29)25-18(20(27)28)16(19(25)26)11-14-9-10-23-17(22)12-14/h9-10,12-13,15-16,18H,2-8,11H2,1H3,(H2,22,23)(H,24,29)(H,27,28)/t13-,16-,18+/m1/s1
InChIKeyQPVLDUCHRPJGCJ-QBIMZIAESA-N
XLogP2.58
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.58
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-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 91827409) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)C1CCCCCCC1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is QPVLDUCHRPJGCJ-QBIMZIAESA-N. The full InChI is InChI=1S/C21H30N4O4/c1-13(15-7-5-3-2-4-6-8-15)24-21(29)25-18(20(27)28)16(19(25)26)11-14-9-10-23-17(22)12-14/h9-10,12-13,15-16,18H,2-8,11H2,1H3,(H2,22,23)(H,24,29)(H,27,28)/t13-,16-,18+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 402.50 g/mol, XLogP of 2.58, 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-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 91827409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).