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

C20H20ClN5O5 — CID 24882574

IUPAC(3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid
SMILES[N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClN5O5/c21-15-5-7-17(8-6-15)31-12-18(27)23-10-13-1-3-14(4-2-13)20(30)25-16(9-19(28)29)11-24-26-22/h1-8,16H,9-12H2,(H,23,27)(H,25,30)(H,28,29)/t16-/m0/s1
InChIKeyHLARSVRQOBPIDX-INIZCTEOSA-N
MW445.86 g/mol
LogP2.92
Rot. Bonds11

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

(3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid (PubChem CID 24882574) has the molecular formula C20H20ClN5O5 and a molecular weight of 445.86 g/mol. Its IUPAC name is (3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid
PubChem CID24882574
Molecular FormulaC20H20ClN5O5
Molecular Weight445.86 g/mol
Exact Mass445.12
IUPAC Name(3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid
SMILES[N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClN5O5/c21-15-5-7-17(8-6-15)31-12-18(27)23-10-13-1-3-14(4-2-13)20(30)25-16(9-19(28)29)11-24-26-22/h1-8,16H,9-12H2,(H,23,27)(H,25,30)(H,28,29)/t16-/m0/s1
InChIKeyHLARSVRQOBPIDX-INIZCTEOSA-N
XLogP2.92
TPSA153.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 52.92
H-Bond Donors ≤ 53
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'}

Analyze (3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid with MolForge

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Related Compounds

(3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
CID 24882459
(3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid
CID 24882602
(3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24882313
4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 17171925
(3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24882627
(3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid
CID 24882287
(3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid
CID 24882496
(3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24881140
2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 110285271
N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 809048
2-(4-chlorophenoxy)-N-[[4-(methylaminomethyl)phenyl]methyl]acetamide
CID 170046008
2-(4-chlorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 42007084

Frequently Asked Questions

What is the IUPAC name of (3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid (CID 24882574) is (3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid is [N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)COc2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid?
The InChIKey is HLARSVRQOBPIDX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20ClN5O5/c21-15-5-7-17(8-6-15)31-12-18(27)23-10-13-1-3-14(4-2-13)20(30)25-16(9-19(28)29)11-24-26-22/h1-8,16H,9-12H2,(H,23,27)(H,25,30)(H,28,29)/t16-/m0/s1.
What are the key properties of (3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid?
(3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid has a molecular weight of 445.86 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 24882574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).