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

C12H23NO3 — CID 61143229

IUPAC(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid
SMILESCCC(CC)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-8(7-2)10(14)13-9(11(15)16)12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16)/t9-/m1/s1
InChIKeyAPSSCCSRCMRIJY-SECBINFHSA-N
MW229.32 g/mol
LogP2.04
Rot. Bonds5

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

(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid (PubChem CID 61143229) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid
PubChem CID61143229
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid
SMILESCCC(CC)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-8(7-2)10(14)13-9(11(15)16)12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16)/t9-/m1/s1
InChIKeyAPSSCCSRCMRIJY-SECBINFHSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid
CID 65228808
2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid
CID 65229352
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoic acid
CID 107471760
(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoic acid
CID 61143223
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid
CID 103927168
2-[[2-[[4-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 123184139
carbanide;(2S)-2-(carboxyamino)-3,3-dimethylbutanoic acid;cerium(3+)
CID 166560279
(2R)-2-(2-aminopropanoylamino)-3,3-dimethylbutanoic acid
CID 103927205
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid
CID 61161199
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoic acid
CID 65229351
(2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61187872

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid (CID 61143229) is (2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid is CCC(CC)C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid?
The InChIKey is APSSCCSRCMRIJY-SECBINFHSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-8(7-2)10(14)13-9(11(15)16)12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,14)(H,15,16)/t9-/m1/s1.
What are the key properties of (2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61143229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).