(2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid

C13H25NO4 — CID 119194057

IUPAC(2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid
SMILESCCCCOC(C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C13H25NO4/c1-5-7-8-18-10(4)12(15)14-11(13(16)17)9(3)6-2/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)/t9-,10?,11-/m0/s1
InChIKeyIJQUIUZHAOVEKJ-JRUYECLLSA-N
MW259.35 g/mol
LogP1.81
Rot. Bonds9

About (2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid

(2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid (PubChem CID 119194057) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid
PubChem CID119194057
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid
SMILESCCCCOC(C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C13H25NO4/c1-5-7-8-18-10(4)12(15)14-11(13(16)17)9(3)6-2/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)/t9-,10?,11-/m0/s1
InChIKeyIJQUIUZHAOVEKJ-JRUYECLLSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
(2S)-2-[[(2S)-2-aminohexanoyl]amino]-3-methylpentanoic acid
CID 107144854
(2S,3S)-2-(2-butylsulfanylpropanoylamino)-3-methylpentanoic acid
CID 119193958
2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid
CID 119211767
(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
CID 61173595
2-[(3-amino-2-methylpropanoyl)amino]-3-methylpentanoic acid
CID 62669281
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
N-(1-amino-4-methylpentan-2-yl)-2-butoxypropanamide
CID 119588291
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
2-(2-aminobutanoylamino)-3-methylpentanoic acid
CID 3625226

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid (CID 119194057) is (2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid is CCCCOC(C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid?
The InChIKey is IJQUIUZHAOVEKJ-JRUYECLLSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-7-8-18-10(4)12(15)14-11(13(16)17)9(3)6-2/h9-11H,5-8H2,1-4H3,(H,14,15)(H,16,17)/t9-,10?,11-/m0/s1.
What are the key properties of (2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid?
(2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 119194057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).