(2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid

C10H19NO5 — CID 104964904

IUPAC(2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid
SMILESCCOCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C10H19NO5/c1-3-16-6-4-5-8(13)11-9(7(2)12)10(14)15/h7,9,12H,3-6H2,1-2H3,(H,11,13)(H,14,15)/t7-,9+/m1/s1
InChIKeyBKCNJPPUUWMKMH-APPZFPTMSA-N
MW233.26 g/mol
LogP-0.25
Rot. Bonds8

About (2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid

(2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid (PubChem CID 104964904) has the molecular formula C10H19NO5 and a molecular weight of 233.26 g/mol. Its IUPAC name is (2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid
PubChem CID104964904
Molecular FormulaC10H19NO5
Molecular Weight233.26 g/mol
Exact Mass233.13
IUPAC Name(2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid
SMILESCCOCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C10H19NO5/c1-3-16-6-4-5-8(13)11-9(7(2)12)10(14)15/h7,9,12H,3-6H2,1-2H3,(H,11,13)(H,14,15)/t7-,9+/m1/s1
InChIKeyBKCNJPPUUWMKMH-APPZFPTMSA-N
XLogP-0.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343
3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155
methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate
CID 78975295
3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid
CID 43238749
(2S)-2-(4-ethoxybutanoylamino)pentanoic acid
CID 107564387
N-[(2R)-1-aminopropan-2-yl]-4-ethoxybutanamide
CID 104872961
4-ethoxy-N-(4-hydroxybutan-2-yl)butanamide
CID 81048367
2-(7-bromoheptanoylamino)-3-hydroxybutanoic acid
CID 21126350
CID 173193543
CID 173193543
N-(1-cyanoethyl)-4-ethoxybutanamide
CID 78989500

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid (CID 104964904) is (2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid is CCOCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid?
The InChIKey is BKCNJPPUUWMKMH-APPZFPTMSA-N. The full InChI is InChI=1S/C10H19NO5/c1-3-16-6-4-5-8(13)11-9(7(2)12)10(14)15/h7,9,12H,3-6H2,1-2H3,(H,11,13)(H,14,15)/t7-,9+/m1/s1.
What are the key properties of (2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid?
(2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid has a molecular weight of 233.26 g/mol, XLogP of -0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-ethoxybutanoylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 104964904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).