(2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid

C12H23NO4 — CID 55104204

IUPAC(2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid
SMILESCCCOCCC(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C12H23NO4/c1-4-7-17-8-6-10(14)13-11(12(15)16)9(3)5-2/h9,11H,4-8H2,1-3H3,(H,13,14)(H,15,16)/t9?,11-/m0/s1
InChIKeyQBLYKPJMMHWJDF-UMJHXOGRSA-N
MW245.32 g/mol
LogP1.42
Rot. Bonds9

About (2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid

(2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid (PubChem CID 55104204) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid
PubChem CID55104204
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid
SMILESCCCOCCC(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C12H23NO4/c1-4-7-17-8-6-10(14)13-11(12(15)16)9(3)5-2/h9,11H,4-8H2,1-3H3,(H,13,14)(H,15,16)/t9?,11-/m0/s1
InChIKeyQBLYKPJMMHWJDF-UMJHXOGRSA-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

2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
N-propan-2-yl-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 178062676
(2R)-3-hydroxy-2-(3-propoxypropanoylamino)propanoic acid
CID 80750974
3-(3-propoxypropanoylamino)butanoic acid
CID 62686783
2-[(2-butoxyacetyl)amino]-3-methylpentanoic acid
CID 119211767
(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoic acid
CID 119360709

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid (CID 55104204) is (2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid is CCCOCCC(=O)N[C@H](C(=O)O)C(C)CC.
What is the InChIKey of (2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid?
The InChIKey is QBLYKPJMMHWJDF-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-7-17-8-6-10(14)13-11(12(15)16)9(3)5-2/h9,11H,4-8H2,1-3H3,(H,13,14)(H,15,16)/t9?,11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid?
(2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic 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 (2S)-3-methyl-2-(3-propoxypropanoylamino)pentanoic acid is sourced from PubChem (CID 55104204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).