(2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid

C12H23NO4 — CID 103018443

IUPAC(2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
SMILESCOC(C)(C)CC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO4/c1-11(2,3)9(10(15)16)13-8(14)7-12(4,5)17-6/h9H,7H2,1-6H3,(H,13,14)(H,15,16)/t9-/m1/s1
InChIKeyMCKIUYRGURVZBP-SECBINFHSA-N
MW245.32 g/mol
LogP1.42
Rot. Bonds5

About (2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 103018443) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID103018443
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
SMILESCOC(C)(C)CC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO4/c1-11(2,3)9(10(15)16)13-8(14)7-12(4,5)17-6/h9H,7H2,1-6H3,(H,13,14)(H,15,16)/t9-/m1/s1
InChIKeyMCKIUYRGURVZBP-SECBINFHSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoic acid
CID 103926507
3-methoxy-3-methyl-N-propan-2-ylbutanamide
CID 103020990
(2R)-4-hydroxy-2-[(3-methoxy-3-methylbutanoyl)amino]butanoic acid
CID 107823761
2-(3-methoxybutanoylamino)-3,3-dimethylbutanoic acid
CID 115909811
2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 10330133
(2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 61144091
(2R)-2-[(4-amino-3-methoxybutanoyl)amino]-3,3-dimethylbutanoic acid
CID 103156564
methyl 3-hydroxy-2-[(3-methoxy-3-methylbutanoyl)amino]propanoate
CID 103021727
N-[(2S)-1-hydroxybutan-2-yl]-3-methoxy-3-methylbutanamide
CID 103021223
N-(1-cyanoethyl)-3-methoxy-3-methylbutanamide
CID 103020102
N-(1-amino-1-hydroxyiminopropan-2-yl)-3-methoxy-3-methylbutanamide
CID 103022042
hydrazine;(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 86656444

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid (CID 103018443) is (2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid is COC(C)(C)CC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is MCKIUYRGURVZBP-SECBINFHSA-N. The full InChI is InChI=1S/C12H23NO4/c1-11(2,3)9(10(15)16)13-8(14)7-12(4,5)17-6/h9H,7H2,1-6H3,(H,13,14)(H,15,16)/t9-/m1/s1.
What are the key properties of (2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxy-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103018443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).