(3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid

C21H23N5O6 — CID 24882627

IUPAC(3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid
SMILESCOc1ccc(C(=O)NCc2ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc2)c(OC)c1
InChIInChI=1S/C21H23N5O6/c1-31-16-7-8-17(18(10-16)32-2)21(30)23-11-13-3-5-14(6-4-13)20(29)25-15(9-19(27)28)12-24-26-22/h3-8,10,15H,9,11-12H2,1-2H3,(H,23,30)(H,25,29)(H,27,28)/t15-/m0/s1
InChIKeyNTNXBTWSZPNOPB-HNNXBMFYSA-N
MW441.44 g/mol
LogP2.52
Rot. Bonds11

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

(3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid (PubChem CID 24882627) has the molecular formula C21H23N5O6 and a molecular weight of 441.44 g/mol. Its IUPAC name is (3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid
PubChem CID24882627
Molecular FormulaC21H23N5O6
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name(3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid
SMILESCOc1ccc(C(=O)NCc2ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc2)c(OC)c1
InChIInChI=1S/C21H23N5O6/c1-31-16-7-8-17(18(10-16)32-2)21(30)23-11-13-3-5-14(6-4-13)20(29)25-15(9-19(27)28)12-24-26-22/h3-8,10,15H,9,11-12H2,1-2H3,(H,23,30)(H,25,29)(H,27,28)/t15-/m0/s1
InChIKeyNTNXBTWSZPNOPB-HNNXBMFYSA-N
XLogP2.52
TPSA162.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24882521
2,4-dimethoxy-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide
CID 51332897
N-[[4-(ethylcarbamoyl)phenyl]methyl]-4-methoxy-2-(2-methylpropoxy)benzamide
CID 119046638
(3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid
CID 24882496
3-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43240643
4-[2-[(2,4-dimethoxybenzoyl)amino]ethyl]benzoic acid
CID 45347543
N-[2-(benzylcarbamoyl)phenyl]-2,4-dimethoxybenzamide
CID 3662059
N-[(4-hydroxyphenyl)methyl]-2,5-dimethoxybenzamide
CID 115577613
N-[(3-hydroxyphenyl)methyl]-2,4-dimethoxybenzamide
CID 61018179
4-chloro-2-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 47449992
N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dimethoxybenzamide
CID 39971385
4-[(2,4-dimethoxybenzoyl)amino]-5-phenylpentanoic acid
CID 120546954

Frequently Asked Questions

What is the IUPAC name of (3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid (CID 24882627) is (3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid is COc1ccc(C(=O)NCc2ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc2)c(OC)c1.
What is the InChIKey of (3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid?
The InChIKey is NTNXBTWSZPNOPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5O6/c1-31-16-7-8-17(18(10-16)32-2)21(30)23-11-13-3-5-14(6-4-13)20(29)25-15(9-19(27)28)12-24-26-22/h3-8,10,15H,9,11-12H2,1-2H3,(H,23,30)(H,25,29)(H,27,28)/t15-/m0/s1.
What are the key properties of (3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid?
(3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid has a molecular weight of 441.44 g/mol, XLogP of 2.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 24882627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).