2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid

C17H23N3O7 — CID 122617207

IUPAC2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid
SMILESNc1ccc(CCCC(=O)N(O)CC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C17H23N3O7/c18-12-6-4-11(5-7-12)2-1-3-15(22)20(27)10-14(21)19-13(17(25)26)8-9-16(23)24/h4-7,13,27H,1-3,8-10,18H2,(H,19,21)(H,23,24)(H,25,26)
InChIKeyVZHBPBCRVAMELZ-UHFFFAOYSA-N
MW381.39 g/mol
LogP0.24
Rot. Bonds11

About 2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid

2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid (PubChem CID 122617207) has the molecular formula C17H23N3O7 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid
PubChem CID122617207
Molecular FormulaC17H23N3O7
Molecular Weight381.39 g/mol
Exact Mass381.15
IUPAC Name2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid
SMILESNc1ccc(CCCC(=O)N(O)CC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C17H23N3O7/c18-12-6-4-11(5-7-12)2-1-3-15(22)20(27)10-14(21)19-13(17(25)26)8-9-16(23)24/h4-7,13,27H,1-3,8-10,18H2,(H,19,21)(H,23,24)(H,25,26)
InChIKeyVZHBPBCRVAMELZ-UHFFFAOYSA-N
XLogP0.24
TPSA170.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic 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

(2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid
CID 89418097
(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid
CID 89418107
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107825228
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 107146910
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 115343564
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
CID 61142501
2-[4-(4-fluorophenyl)butanoylamino]butanedioic acid
CID 82224351
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-2-[[4-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11744008
5-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 82846901
(2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid
CID 143672053

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid (CID 122617207) is 2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid is Nc1ccc(CCCC(=O)N(O)CC(=O)NC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid?
The InChIKey is VZHBPBCRVAMELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7/c18-12-6-4-11(5-7-12)2-1-3-15(22)20(27)10-14(21)19-13(17(25)26)8-9-16(23)24/h4-7,13,27H,1-3,8-10,18H2,(H,19,21)(H,23,24)(H,25,26).
What are the key properties of 2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid?
2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid has a molecular weight of 381.39 g/mol, XLogP of 0.24, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 122617207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).