[(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea

C18H28N4O4 — CID 9425353

IUPAC[(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)[C@H](C)Oc1cccc(C)c1C
InChIInChI=1S/C18H28N4O4/c1-6-10(2)15(20-18(19)25)17(24)22-21-16(23)13(5)26-14-9-7-8-11(3)12(14)4/h7-10,13,15H,6H2,1-5H3,(H,21,23)(H,22,24)(H3,19,20,25)/t10-,13-,15-/m0/s1
InChIKeyZIJUUQTUMXODFB-XEGUGMAKSA-N
MW364.45 g/mol
LogP1.30
Rot. Bonds7

About [(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea

[(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea (PubChem CID 9425353) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is [(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name[(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
PubChem CID9425353
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name[(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)[C@H](C)Oc1cccc(C)c1C
InChIInChI=1S/C18H28N4O4/c1-6-10(2)15(20-18(19)25)17(24)22-21-16(23)13(5)26-14-9-7-8-11(3)12(14)4/h7-10,13,15H,6H2,1-5H3,(H,21,23)(H,22,24)(H3,19,20,25)/t10-,13-,15-/m0/s1
InChIKeyZIJUUQTUMXODFB-XEGUGMAKSA-N
XLogP1.30
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.30
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

[1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 18158764
N'-[2-(2,3-dimethylphenoxy)propanoyl]pentanehydrazide
CID 43004014
N'-[2-(2,3-dimethylphenoxy)propanoyl]hexanehydrazide
CID 43008320
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-phenylbutanehydrazide
CID 43006891
(2R)-2-(2,3-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide
CID 92673641
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,2-dimethylpropanehydrazide
CID 43007803
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-phenylmethoxypropanehydrazide
CID 55650544
[(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea
CID 7775008
2-(2,3-dimethylphenoxy)-N'-(2-naphthalen-1-ylacetyl)propanehydrazide
CID 24634640
2-(2,3-dimethylphenoxy)-N'-[2-(N-ethylanilino)acetyl]propanehydrazide
CID 55862167
2-(2,3-dimethylphenoxy)-N'-[2-(2-methoxy-5-methylphenyl)acetyl]propanehydrazide
CID 45354022
2-(2,3-dimethylphenoxy)-N'-[2-(4-ethylphenoxy)acetyl]propanehydrazide
CID 55341964

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
The IUPAC name of [(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea (CID 9425353) is [(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea.
What is the SMILES notation for [(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
The canonical SMILES for [(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea is CC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=O)[C@H](C)Oc1cccc(C)c1C.
What is the InChIKey of [(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
The InChIKey is ZIJUUQTUMXODFB-XEGUGMAKSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-6-10(2)15(20-18(19)25)17(24)22-21-16(23)13(5)26-14-9-7-8-11(3)12(14)4/h7-10,13,15H,6H2,1-5H3,(H,21,23)(H,22,24)(H3,19,20,25)/t10-,13-,15-/m0/s1.
What are the key properties of [(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
[(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea has a molecular weight of 364.45 g/mol, XLogP of 1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea is sourced from PubChem (CID 9425353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).