2-(4-chlorobutanoylamino)-3-methylpentanoic acid

C10H18ClNO3 — CID 3503073

IUPAC2-(4-chlorobutanoylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCCCl)C(=O)O
InChIInChI=1S/C10H18ClNO3/c1-3-7(2)9(10(14)15)12-8(13)5-4-6-11/h7,9H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyLGDYCBRZRZHANL-UHFFFAOYSA-N
MW235.71 g/mol
LogP1.62
Rot. Bonds7

About 2-(4-chlorobutanoylamino)-3-methylpentanoic acid

2-(4-chlorobutanoylamino)-3-methylpentanoic acid (PubChem CID 3503073) has the molecular formula C10H18ClNO3 and a molecular weight of 235.71 g/mol. Its IUPAC name is 2-(4-chlorobutanoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(4-chlorobutanoylamino)-3-methylpentanoic acid
PubChem CID3503073
Molecular FormulaC10H18ClNO3
Molecular Weight235.71 g/mol
Exact Mass235.10
IUPAC Name2-(4-chlorobutanoylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCCCl)C(=O)O
InChIInChI=1S/C10H18ClNO3/c1-3-7(2)9(10(14)15)12-8(13)5-4-6-11/h7,9H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyLGDYCBRZRZHANL-UHFFFAOYSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid
CID 61174333
(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid
CID 87871301
(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid
CID 94547326
(2S,3S)-2-[[5-(diethylamino)-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 119194062
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065
2-(3-methoxypropanoylamino)-3-methylpentanoic acid
CID 60759451

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutanoylamino)-3-methylpentanoic acid?
The IUPAC name of 2-(4-chlorobutanoylamino)-3-methylpentanoic acid (CID 3503073) is 2-(4-chlorobutanoylamino)-3-methylpentanoic acid.
What is the SMILES notation for 2-(4-chlorobutanoylamino)-3-methylpentanoic acid?
The canonical SMILES for 2-(4-chlorobutanoylamino)-3-methylpentanoic acid is CCC(C)C(NC(=O)CCCCl)C(=O)O.
What is the InChIKey of 2-(4-chlorobutanoylamino)-3-methylpentanoic acid?
The InChIKey is LGDYCBRZRZHANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3/c1-3-7(2)9(10(14)15)12-8(13)5-4-6-11/h7,9H,3-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(4-chlorobutanoylamino)-3-methylpentanoic acid?
2-(4-chlorobutanoylamino)-3-methylpentanoic acid has a molecular weight of 235.71 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutanoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 3503073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).