(2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid

C11H20N2O4 — CID 61144264

IUPAC(2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid
SMILESCC(=O)NCCC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H20N2O4/c1-7(14)12-6-5-8(15)13-9(10(16)17)11(2,3)4/h9H,5-6H2,1-4H3,(H,12,14)(H,13,15)(H,16,17)/t9-/m1/s1
InChIKeyDRCZXGRRJRPPNG-SECBINFHSA-N
MW244.29 g/mol
LogP0.13
Rot. Bonds5

About (2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid

(2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid (PubChem CID 61144264) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid
PubChem CID61144264
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid
SMILESCC(=O)NCCC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H20N2O4/c1-7(14)12-6-5-8(15)13-9(10(16)17)11(2,3)4/h9H,5-6H2,1-4H3,(H,12,14)(H,13,15)(H,16,17)/t9-/m1/s1
InChIKeyDRCZXGRRJRPPNG-SECBINFHSA-N
XLogP0.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 61143118
2-[3-(tert-butylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 61161778
(2R)-2-[3-(ethylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 103927366
(2R)-2-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 79010789
3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid
CID 61161007
(2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid
CID 93054880
(2R)-3,3-dimethyl-2-(pent-4-enoylamino)butanoic acid
CID 103926333
(2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid
CID 61137787
2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid
CID 115730734
(2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid
CID 103996460
(2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 61144091
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid (CID 61144264) is (2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid is CC(=O)NCCC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid?
The InChIKey is DRCZXGRRJRPPNG-SECBINFHSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-7(14)12-6-5-8(15)13-9(10(16)17)11(2,3)4/h9H,5-6H2,1-4H3,(H,12,14)(H,13,15)(H,16,17)/t9-/m1/s1.
What are the key properties of (2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61144264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).