(2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid

C9H15NO4 — CID 151108956

IUPAC(2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid
SMILESCCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C9H15NO4/c1-3-4-5-7(12)10-8(6(2)11)9(13)14/h4-6,8,11H,3H2,1-2H3,(H,10,12)(H,13,14)/t6-,8+/m1/s1
InChIKeyMPSAIGVOZNQZTJ-SVRRBLITSA-N
MW201.22 g/mol
LogP-0.10
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid (PubChem CID 151108956) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid
PubChem CID151108956
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid
SMILESCCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C9H15NO4/c1-3-4-5-7(12)10-8(6(2)11)9(13)14/h4-6,8,11H,3H2,1-2H3,(H,10,12)(H,13,14)/t6-,8+/m1/s1
InChIKeyMPSAIGVOZNQZTJ-SVRRBLITSA-N
XLogP-0.10
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid (CID 151108956) is (2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid is CCC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid?
The InChIKey is MPSAIGVOZNQZTJ-SVRRBLITSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-4-5-7(12)10-8(6(2)11)9(13)14/h4-6,8,11H,3H2,1-2H3,(H,10,12)(H,13,14)/t6-,8+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid has a molecular weight of 201.22 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(pent-2-enoylamino)butanoic acid is sourced from PubChem (CID 151108956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).