methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate

C12H23NO3 — CID 97019409

IUPACmethyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate
SMILESCOC(=O)C[C@H](C)C(=O)N[C@@H](C)C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-8(7-10(14)16-6)11(15)13-9(2)12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)/t8-,9-/m0/s1
InChIKeyGELWZQVKCBYMRP-IUCAKERBSA-N
MW229.32 g/mol
LogP1.74
Rot. Bonds4

About methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate

methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate (PubChem CID 97019409) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate
PubChem CID97019409
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate
SMILESCOC(=O)C[C@H](C)C(=O)N[C@@H](C)C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-8(7-10(14)16-6)11(15)13-9(2)12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)/t8-,9-/m0/s1
InChIKeyGELWZQVKCBYMRP-IUCAKERBSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpropanamide
CID 153456545
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl 3,4-dimethylpentanoate
CID 554058
(2R)-2-amino-N-(3,3-dimethylbutan-2-yl)propanamide
CID 103794874
(2S)-2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-2-hydroxyacetamide
CID 172508642
methyl (3S)-3-tert-butylsulfinyl-4-methylpentanoate
CID 101468581
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl 2-(3,3-dimethylbutan-2-ylamino)butanoate
CID 104827622
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
methyl 2-acetamido-3-(3,3-dimethylbutan-2-ylamino)propanoate
CID 103265262
2-methyl-4-oxo-N-propan-2-ylpentanamide
CID 88915731

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate?
The IUPAC name of methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate (CID 97019409) is methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate is COC(=O)C[C@H](C)C(=O)N[C@@H](C)C(C)(C)C.
What is the InChIKey of methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate?
The InChIKey is GELWZQVKCBYMRP-IUCAKERBSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8(7-10(14)16-6)11(15)13-9(2)12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)/t8-,9-/m0/s1.
What are the key properties of methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate?
methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 97019409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).