(3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid

C20H21N5O5 — CID 24882602

IUPAC(3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid
SMILES[N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)Cc2cccc(O)c2)cc1
InChIInChI=1S/C20H21N5O5/c21-25-23-12-16(10-19(28)29)24-20(30)15-6-4-13(5-7-15)11-22-18(27)9-14-2-1-3-17(26)8-14/h1-8,16,26H,9-12H2,(H,22,27)(H,24,30)(H,28,29)/t16-/m0/s1
InChIKeyJAUCATOEINKELN-INIZCTEOSA-N
MW411.42 g/mol
LogP2.13
Rot. Bonds10

About (3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid

(3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid (PubChem CID 24882602) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is (3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid
PubChem CID24882602
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name(3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid
SMILES[N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)Cc2cccc(O)c2)cc1
InChIInChI=1S/C20H21N5O5/c21-25-23-12-16(10-19(28)29)24-20(30)15-6-4-13(5-7-15)11-22-18(27)9-14-2-1-3-17(26)8-14/h1-8,16,26H,9-12H2,(H,22,27)(H,24,30)(H,28,29)/t16-/m0/s1
InChIKeyJAUCATOEINKELN-INIZCTEOSA-N
XLogP2.13
TPSA164.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid (CID 24882602) is (3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid is [N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)Cc2cccc(O)c2)cc1.
What is the InChIKey of (3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid?
The InChIKey is JAUCATOEINKELN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5O5/c21-25-23-12-16(10-19(28)29)24-20(30)15-6-4-13(5-7-15)11-22-18(27)9-14-2-1-3-17(26)8-14/h1-8,16,26H,9-12H2,(H,22,27)(H,24,30)(H,28,29)/t16-/m0/s1.
What are the key properties of (3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid?
(3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid has a molecular weight of 411.42 g/mol, XLogP of 2.13, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 24882602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).