(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid

C12H23NO3 — CID 61173595

IUPAC(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
SMILESCCC(CC)C(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C12H23NO3/c1-5-8(4)10(12(15)16)13-11(14)9(6-2)7-3/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16)/t8?,10-/m0/s1
InChIKeyDEDBBBGNNSQMDK-HTLJXXAVSA-N
MW229.32 g/mol
LogP2.04
Rot. Bonds7

About (2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid

(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid (PubChem CID 61173595) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
PubChem CID61173595
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
SMILESCCC(CC)C(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C12H23NO3/c1-5-8(4)10(12(15)16)13-11(14)9(6-2)7-3/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16)/t8?,10-/m0/s1
InChIKeyDEDBBBGNNSQMDK-HTLJXXAVSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
2-(2-ethylbutanoylamino)-3-hydroxybutanoic acid
CID 21201077
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
2-(2-aminobutanoylamino)-3-methylpentanoic acid
CID 3625226
2-[(3-amino-2-methylpropanoyl)amino]-3-methylpentanoic acid
CID 62669281
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61174009
2-(2-acetamidopropanoylamino)-3-methylpentanoic acid
CID 19431410
(2S,3S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61137926
2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 43171197
2-[(4-amino-2-methylbutanoyl)amino]-3-methylpentanoic acid
CID 80543638
(2S,3S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 61173670
3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid
CID 21402667

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid (CID 61173595) is (2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid is CCC(CC)C(=O)N[C@H](C(=O)O)C(C)CC.
What is the InChIKey of (2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid?
The InChIKey is DEDBBBGNNSQMDK-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-8(4)10(12(15)16)13-11(14)9(6-2)7-3/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid?
(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.04, 7 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-methylpentanoic acid is sourced from PubChem (CID 61173595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).