[(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea

C21H26N4O4 — CID 7613261

IUPAC[(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C21H26N4O4/c1-3-14(2)19(23-21(22)28)20(27)25-24-18(26)13-29-17-12-8-7-11-16(17)15-9-5-4-6-10-15/h4-12,14,19H,3,13H2,1-2H3,(H,24,26)(H,25,27)(H3,22,23,28)/t14-,19-/m0/s1
InChIKeyAKHHAQXRICBGPJ-LIRRHRJNSA-N
MW398.46 g/mol
LogP1.96
Rot. Bonds8

About [(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea

[(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea (PubChem CID 7613261) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea.

Molecular Properties

Compound Name[(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea
PubChem CID7613261
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name[(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C21H26N4O4/c1-3-14(2)19(23-21(22)28)20(27)25-24-18(26)13-29-17-12-8-7-11-16(17)15-9-5-4-6-10-15/h4-12,14,19H,3,13H2,1-2H3,(H,24,26)(H,25,27)(H3,22,23,28)/t14-,19-/m0/s1
InChIKeyAKHHAQXRICBGPJ-LIRRHRJNSA-N
XLogP1.96
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-4-methylsulfanyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]butan-2-yl]urea
CID 9470460
2-methyl-N'-[2-(2-phenylphenoxy)acetyl]pentanehydrazide
CID 78771942
2-phenoxy-N'-[2-(2-phenylphenoxy)acetyl]propanehydrazide
CID 4940008
methyl N-[4-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]carbamate
CID 47985288
(2R)-2-(4-methylphenoxy)-N'-[2-(2-phenylphenoxy)acetyl]propanehydrazide
CID 42505067
(2R)-3-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]butanoic acid
CID 9157386
3-methyl-N'-[2-(2-phenylphenoxy)acetyl]butanehydrazide
CID 9470420
N'-acetyl-2-(2-phenylphenoxy)acetohydrazide
CID 922584
(2S)-2-phenyl-N'-[2-(2-phenylphenoxy)acetyl]pentanehydrazide
CID 7978392
N-[(2S)-3-methylbutan-2-yl]-2-(2-phenylphenoxy)acetamide
CID 8923326
2-(2-methylphenoxy)-N'-[2-(2-phenylphenoxy)acetyl]acetohydrazide
CID 5089372
[1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 4019762

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea?
The IUPAC name of [(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea (CID 7613261) is [(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea.
What is the SMILES notation for [(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea?
The canonical SMILES for [(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea is CC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)COc1ccccc1-c1ccccc1.
What is the InChIKey of [(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea?
The InChIKey is AKHHAQXRICBGPJ-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-3-14(2)19(23-21(22)28)20(27)25-24-18(26)13-29-17-12-8-7-11-16(17)15-9-5-4-6-10-15/h4-12,14,19H,3,13H2,1-2H3,(H,24,26)(H,25,27)(H3,22,23,28)/t14-,19-/m0/s1.
What are the key properties of [(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea?
[(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea has a molecular weight of 398.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-methyl-1-oxo-1-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]pentan-2-yl]urea is sourced from PubChem (CID 7613261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).