(2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid

C11H19NO4 — CID 163915396

IUPAC(2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid
SMILESC=C(CC)OC(C)CC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-5-7(2)16-8(3)6-10(13)12-9(4)11(14)15/h8-9H,2,5-6H2,1,3-4H3,(H,12,13)(H,14,15)/t8?,9-/m0/s1
InChIKeyQVUQTFCMIXCEBA-GKAPJAKFSA-N
MW229.28 g/mol
LogP1.29
Rot. Bonds7

About (2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid

(2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid (PubChem CID 163915396) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid
PubChem CID163915396
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid
SMILESC=C(CC)OC(C)CC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-5-7(2)16-8(3)6-10(13)12-9(4)11(14)15/h8-9H,2,5-6H2,1,3-4H3,(H,12,13)(H,14,15)/t8?,9-/m0/s1
InChIKeyQVUQTFCMIXCEBA-GKAPJAKFSA-N
XLogP1.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(but-1-en-2-ylamino)propanoic acid
CID 145082166
(2S)-2-(3-hydroxypropanoylamino)propanoic acid
CID 126726083
(2S)-2-(3-oxobutanoylamino)propanoic acid
CID 40571624
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
2-(pent-1-en-2-ylamino)propanoic acid
CID 143322782
(2S)-2-(3-ethylheptanoylamino)propanoic acid
CID 119238553
2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid
CID 143047983
2-(1-bromoethoxycarbonylamino)propanoic acid
CID 87845252
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
2-(hexanoylamino)propanoic acid
CID 2828500
(2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid
CID 139404582

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid (CID 163915396) is (2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid is C=C(CC)OC(C)CC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid?
The InChIKey is QVUQTFCMIXCEBA-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-7(2)16-8(3)6-10(13)12-9(4)11(14)15/h8-9H,2,5-6H2,1,3-4H3,(H,12,13)(H,14,15)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid?
(2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-but-1-en-2-yloxybutanoylamino)propanoic acid is sourced from PubChem (CID 163915396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).