(2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide

C12H25N3O3 — CID 113475625

IUPAC(2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N(C)C(C)(C)CO
InChIInChI=1S/C12H25N3O3/c1-8(2)10(13)11(18)14-6-9(17)15(5)12(3,4)7-16/h8,10,16H,6-7,13H2,1-5H3,(H,14,18)/t10-/m0/s1
InChIKeyZCKJBDCTRDKPQP-JTQLQIEISA-N
MW259.35 g/mol
LogP-0.68
Rot. Bonds6

About (2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 113475625) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide
PubChem CID113475625
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name(2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N(C)C(C)(C)CO
InChIInChI=1S/C12H25N3O3/c1-8(2)10(13)11(18)14-6-9(17)15(5)12(3,4)7-16/h8,10,16H,6-7,13H2,1-5H3,(H,14,18)/t10-/m0/s1
InChIKeyZCKJBDCTRDKPQP-JTQLQIEISA-N
XLogP-0.68
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-2-oxoethyl]-3-methylbutanamide
CID 82962169
(2S)-2-amino-N-[2-[1-(dimethylamino)propan-2-yl-ethylamino]-2-oxoethyl]-3-methylbutanamide
CID 103188725
(2S)-2-amino-N-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 82961659
(2S)-2-amino-N-[2-(dimethylamino)-2-methylpropyl]-3-methylbutanamide
CID 61250015
3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid
CID 82962276
(2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
CID 107852819
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
(2S)-2-amino-N-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]-3-methylbutanamide
CID 82961896
(2S)-2-amino-N-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 82962535
(2S)-2-amino-N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-3-methylbutanamide
CID 81433975
(2S)-2-amino-3-methyl-N-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]butanamide
CID 82962028
(2R)-2-amino-3-methyl-N-(2-methylprop-2-enyl)butanamide
CID 104940094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide (CID 113475625) is (2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCC(=O)N(C)C(C)(C)CO.
What is the InChIKey of (2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide?
The InChIKey is ZCKJBDCTRDKPQP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H25N3O3/c1-8(2)10(13)11(18)14-6-9(17)15(5)12(3,4)7-16/h8,10,16H,6-7,13H2,1-5H3,(H,14,18)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 259.35 g/mol, XLogP of -0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 113475625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).