(2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid

C9H17NO4 — CID 104876101

IUPAC(2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid
SMILESCCCCNC(=O)CO[C@@H](C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-4-5-10-8(11)6-14-7(2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyUKPPCJONCNEGSV-ZETCQYMHSA-N
MW203.24 g/mol
LogP0.39
Rot. Bonds7

About (2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid

(2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid (PubChem CID 104876101) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid
PubChem CID104876101
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid
SMILESCCCCNC(=O)CO[C@@H](C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-4-5-10-8(11)6-14-7(2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyUKPPCJONCNEGSV-ZETCQYMHSA-N
XLogP0.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.39
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-acetamidoethylamino)-2-oxoethoxy]propanoic acid
CID 104876100
(2S)-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]propanoic acid
CID 104876435
2-[2-(butanoylamino)ethoxy]propanoic acid
CID 110495112
N-butyl-2-(4-propan-2-ylphenoxy)acetamide
CID 17142930
(2S)-2-heptoxypropanoic acid
CID 22301798
N-butyl-2-[4-[(1S)-1-hydroxyethyl]phenoxy]acetamide
CID 78931016
N-butyl-2-[4-(1-hydroxyethyl)phenoxy]acetamide
CID 54956588
2-[2-(2-butoxyethoxy)ethoxy]-N-butylacetamide
CID 155190113
N-butyl-2-[2-(4-methylpentoxy)ethoxy]acetamide
CID 156795089
2-methyl-N-[5-[(2-propan-2-yloxyacetyl)amino]pentyl]butanamide
CID 166845915
(2S)-2-amino-N-butyl(113C)propanamide
CID 157365112
(2S)-2-amino-N-butylpropan(15N)amide
CID 158456310

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid (CID 104876101) is (2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid is CCCCNC(=O)CO[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid?
The InChIKey is UKPPCJONCNEGSV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO4/c1-3-4-5-10-8(11)6-14-7(2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid?
(2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(butylamino)-2-oxoethoxy]propanoic acid is sourced from PubChem (CID 104876101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).