4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid

C25H31N5O5 — CID 91482992

IUPAC4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(CCc1ccc(OCCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)NNc1ncc[nH]1
InChIInChI=1S/C25H31N5O5/c1-18(29-30-24-26-14-15-27-24)7-8-19-9-11-21(12-10-19)34-16-13-22(23(31)32)28-25(33)35-17-20-5-3-2-4-6-20/h2-6,9-12,14-15,18,22,29H,7-8,13,16-17H2,1H3,(H,28,33)(H,31,32)(H2,26,27,30)
InChIKeyHRZNBPIVRMJZRV-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.50
Rot. Bonds14

About 4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid

4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 91482992) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is 4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID91482992
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(CCc1ccc(OCCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)NNc1ncc[nH]1
InChIInChI=1S/C25H31N5O5/c1-18(29-30-24-26-14-15-27-24)7-8-19-9-11-21(12-10-19)34-16-13-22(23(31)32)28-25(33)35-17-20-5-3-2-4-6-20/h2-6,9-12,14-15,18,22,29H,7-8,13,16-17H2,1H3,(H,28,33)(H,31,32)(H2,26,27,30)
InChIKeyHRZNBPIVRMJZRV-UHFFFAOYSA-N
XLogP3.50
TPSA137.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87880279
(2S)-4-[4-[3-(diaminomethylidenehydrazinylidene)propyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 57021173
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 103666139
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
(2S)-2-amino-N-(1H-imidazol-2-yl)-4-phenylbutanamide
CID 104984386
benzyl N-[1-hydrazinyl-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate
CID 20850459

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 91482992) is 4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid is CC(CCc1ccc(OCCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)NNc1ncc[nH]1.
What is the InChIKey of 4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is HRZNBPIVRMJZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-18(29-30-24-26-14-15-27-24)7-8-19-9-11-21(12-10-19)34-16-13-22(23(31)32)28-25(33)35-17-20-5-3-2-4-6-20/h2-6,9-12,14-15,18,22,29H,7-8,13,16-17H2,1H3,(H,28,33)(H,31,32)(H2,26,27,30).
What are the key properties of 4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid?
4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 481.55 g/mol, XLogP of 3.50, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-(1H-imidazol-2-yl)hydrazinyl]butyl]phenoxy]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 91482992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).