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

C23H26N4O8 — CID 163032822

IUPAC(2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
SMILESN[C@H](C(=O)N[C@@H]1CN([C@H](C(=O)O)c2ccc(O)cc2)C1=O)c1ccc(OCC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/t16-,17+,18-,19-/m0/s1
InChIKeyCWTCWGGPTVMMLT-RDGPPVDQSA-N
MW486.48 g/mol
LogP-0.27
Rot. Bonds11

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

(2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid (PubChem CID 163032822) has the molecular formula C23H26N4O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is (2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
PubChem CID163032822
Molecular FormulaC23H26N4O8
Molecular Weight486.48 g/mol
Exact Mass486.18
IUPAC Name(2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
SMILESN[C@H](C(=O)N[C@@H]1CN([C@H](C(=O)O)c2ccc(O)cc2)C1=O)c1ccc(OCC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/t16-,17+,18-,19-/m0/s1
InChIKeyCWTCWGGPTVMMLT-RDGPPVDQSA-N
XLogP-0.27
TPSA205.51 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 5-0.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid (CID 163032822) is (2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid is N[C@H](C(=O)N[C@@H]1CN([C@H](C(=O)O)c2ccc(O)cc2)C1=O)c1ccc(OCC[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?
The InChIKey is CWTCWGGPTVMMLT-RDGPPVDQSA-N. The full InChI is InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/t16-,17+,18-,19-/m0/s1.
What are the key properties of (2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?
(2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid has a molecular weight of 486.48 g/mol, XLogP of -0.27, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[4-[(1S)-1-amino-2-[[(3R)-1-[(S)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid is sourced from PubChem (CID 163032822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).