2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid

C12H23NO4 — CID 119211767

IUPAC2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid
SMILESCCCCOCC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C12H23NO4/c1-4-6-7-17-8-10(14)13-11(12(15)16)9(3)5-2/h9,11H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyWPGZMELKYWBWDW-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.42
Rot. Bonds9

About 2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid

2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid (PubChem CID 119211767) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid
PubChem CID119211767
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid
SMILESCCCCOCC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C12H23NO4/c1-4-6-7-17-8-10(14)13-11(12(15)16)9(3)5-2/h9,11H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyWPGZMELKYWBWDW-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(2-methoxyethoxy)acetyl]amino]-3-methylpentanoic acid
CID 61172189
(2S,3S)-2-[[2-(cyclopropylmethoxy)acetyl]amino]-3-methylpentanoic acid
CID 119194038
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
(2S,3S)-2-(2-butoxypropanoylamino)-3-methylpentanoic acid
CID 119194057
(2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid
CID 55104204
(2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid
CID 61174333
2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
CID 139416074

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid (CID 119211767) is 2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid is CCCCOCC(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid?
The InChIKey is WPGZMELKYWBWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-6-7-17-8-10(14)13-11(12(15)16)9(3)5-2/h9,11H,4-8H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid?
2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 119211767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).