(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid

C18H25N3O9 — CID 89418107

IUPAC(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid
SMILESCOc1ccc(CCNC(=O)N(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1OC
InChIInChI=1S/C18H25N3O9/c1-29-13-5-3-11(9-14(13)30-2)7-8-19-18(27)21(28)10-15(22)20-12(17(25)26)4-6-16(23)24/h3,5,9,12,28H,4,6-8,10H2,1-2H3,(H,19,27)(H,20,22)(H,23,24)(H,25,26)/t12-/m0/s1
InChIKeyCGXOLCAHRPZITR-LBPRGKRZSA-N
MW427.41 g/mol
LogP0.08
Rot. Bonds12

About (2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid (PubChem CID 89418107) has the molecular formula C18H25N3O9 and a molecular weight of 427.41 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid
PubChem CID89418107
Molecular FormulaC18H25N3O9
Molecular Weight427.41 g/mol
Exact Mass427.16
IUPAC Name(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid
SMILESCOc1ccc(CCNC(=O)N(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1OC
InChIInChI=1S/C18H25N3O9/c1-29-13-5-3-11(9-14(13)30-2)7-8-19-18(27)21(28)10-15(22)20-12(17(25)26)4-6-16(23)24/h3,5,9,12,28H,4,6-8,10H2,1-2H3,(H,19,27)(H,20,22)(H,23,24)(H,25,26)/t12-/m0/s1
InChIKeyCGXOLCAHRPZITR-LBPRGKRZSA-N
XLogP0.08
TPSA174.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 4679001
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 16573334
2-[[2-[4-(4-aminophenyl)butanoyl-hydroxyamino]acetyl]amino]pentanedioic acid
CID 122617207
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108891376
(4S)-5-amino-4-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67334155
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R)-1-phenylethyl]butanediamide
CID 7301185
3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea
CID 15675522
3-[butan-2-yl(butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 42703578
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
CID 61142501

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid (CID 89418107) is (2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid is COc1ccc(CCNC(=O)N(O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid?
The InChIKey is CGXOLCAHRPZITR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25N3O9/c1-29-13-5-3-11(9-14(13)30-2)7-8-19-18(27)21(28)10-15(22)20-12(17(25)26)4-6-16(23)24/h3,5,9,12,28H,4,6-8,10H2,1-2H3,(H,19,27)(H,20,22)(H,23,24)(H,25,26)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid?
(2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid has a molecular weight of 427.41 g/mol, XLogP of 0.08, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl-hydroxyamino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 89418107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).