(2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide

C12H21N3O3 — CID 170287971

IUPAC(2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide
SMILES[H]/N=C/[C@H](C(=O)N[C@@H](C)C(=O)NCC(C)=O)C(C)C
InChIInChI=1S/C12H21N3O3/c1-7(2)10(5-13)12(18)15-9(4)11(17)14-6-8(3)16/h5,7,9-10,13H,6H2,1-4H3,(H,14,17)(H,15,18)/b13-5+/t9-,10-/m0/s1
InChIKeyUBHCOGBBXYDJKZ-MPMIHIHPSA-N
MW255.32 g/mol
LogP0.12
Rot. Bonds7

About (2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide

(2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide (PubChem CID 170287971) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is (2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide
PubChem CID170287971
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name(2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide
SMILES[H]/N=C/[C@H](C(=O)N[C@@H](C)C(=O)NCC(C)=O)C(C)C
InChIInChI=1S/C12H21N3O3/c1-7(2)10(5-13)12(18)15-9(4)11(17)14-6-8(3)16/h5,7,9-10,13H,6H2,1-4H3,(H,14,17)(H,15,18)/b13-5+/t9-,10-/m0/s1
InChIKeyUBHCOGBBXYDJKZ-MPMIHIHPSA-N
XLogP0.12
TPSA99.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 89595795
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CID 89992224
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CID 90751704
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide?
The IUPAC name of (2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide (CID 170287971) is (2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide?
The canonical SMILES for (2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide is [H]/N=C/[C@H](C(=O)N[C@@H](C)C(=O)NCC(C)=O)C(C)C.
What is the InChIKey of (2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide?
The InChIKey is UBHCOGBBXYDJKZ-MPMIHIHPSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-7(2)10(5-13)12(18)15-9(4)11(17)14-6-8(3)16/h5,7,9-10,13H,6H2,1-4H3,(H,14,17)(H,15,18)/b13-5+/t9-,10-/m0/s1.
What are the key properties of (2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide?
(2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide has a molecular weight of 255.32 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methanimidoyl-3-methyl-N-[(2S)-1-oxo-1-(2-oxopropylamino)propan-2-yl]butanamide is sourced from PubChem (CID 170287971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).