2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+)

C16H22N3O4Y+2 — CID 18725857

IUPAC2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+)
SMILESCC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C([NH-])=O.[Y+3]
InChIInChI=1S/C16H23N3O4.Y/c1-10(2)13(15(21)18-11(3)14(17)20)19-16(22)23-9-12-7-5-4-6-8-12;/h4-8,10-11,13H,9H2,1-3H3,(H4,17,18,19,20,21,22);/q;+3/p-1
InChIKeyANDHIALACPKZHM-UHFFFAOYSA-M
MW409.28 g/mol
LogP2.02
Rot. Bonds7

About 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+)

2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+) (PubChem CID 18725857) has the molecular formula C16H22N3O4Y+2 and a molecular weight of 409.28 g/mol. Its IUPAC name is 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+).

Molecular Properties

Compound Name2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+)
PubChem CID18725857
Molecular FormulaC16H22N3O4Y+2
Molecular Weight409.28 g/mol
Exact Mass409.07
IUPAC Name2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+)
SMILESCC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C([NH-])=O.[Y+3]
InChIInChI=1S/C16H23N3O4.Y/c1-10(2)13(15(21)18-11(3)14(17)20)19-16(22)23-9-12-7-5-4-6-8-12;/h4-8,10-11,13H,9H2,1-3H3,(H4,17,18,19,20,21,22);/q;+3/p-1
InChIKeyANDHIALACPKZHM-UHFFFAOYSA-M
XLogP2.02
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-1-(4-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 10687296
benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101336347
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
(3S)-4-(fluoromethoxy)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 102069775

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+)?
The IUPAC name of 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+) (CID 18725857) is 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+).
What is the SMILES notation for 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+)?
The canonical SMILES for 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+) is CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C([NH-])=O.[Y+3].
What is the InChIKey of 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+)?
The InChIKey is ANDHIALACPKZHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23N3O4.Y/c1-10(2)13(15(21)18-11(3)14(17)20)19-16(22)23-9-12-7-5-4-6-8-12;/h4-8,10-11,13H,9H2,1-3H3,(H4,17,18,19,20,21,22);/q;+3/p-1.
What are the key properties of 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+)?
2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+) has a molecular weight of 409.28 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+) is sourced from PubChem (CID 18725857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).