(2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid

C23H24N4O9 — CID 123458385

IUPAC(2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid
SMILESN[C@H](CCOc1ccc(C(N=O)C(=O)N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O
InChIInChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/t16-,17+,18?,19-/m1/s1
InChIKeyWUGJGWZTIBBQIV-ZZJWQFMZSA-N
MW500.46 g/mol
LogP0.53
Rot. Bonds12

About (2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid

(2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid (PubChem CID 123458385) has the molecular formula C23H24N4O9 and a molecular weight of 500.46 g/mol. Its IUPAC name is (2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid
PubChem CID123458385
Molecular FormulaC23H24N4O9
Molecular Weight500.46 g/mol
Exact Mass500.15
IUPAC Name(2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid
SMILESN[C@H](CCOc1ccc(C(N=O)C(=O)N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O
InChIInChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/t16-,17+,18?,19-/m1/s1
InChIKeyWUGJGWZTIBBQIV-ZZJWQFMZSA-N
XLogP0.53
TPSA208.92 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid?
The IUPAC name of (2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid (CID 123458385) is (2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid.
What is the SMILES notation for (2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid?
The canonical SMILES for (2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid is N[C@H](CCOc1ccc(C(N=O)C(=O)N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid?
The InChIKey is WUGJGWZTIBBQIV-ZZJWQFMZSA-N. The full InChI is InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/t16-,17+,18?,19-/m1/s1.
What are the key properties of (2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid?
(2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid has a molecular weight of 500.46 g/mol, XLogP of 0.53, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-1-nitroso-2-oxoethyl]phenoxy]butanoic acid is sourced from PubChem (CID 123458385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).