(2S)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid

C8H13NO3 — CID 88635504

IUPAC(2S)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid
SMILESC=C(C)C(=O)CN[C@@H](C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-5(2)7(10)4-9-6(3)8(11)12/h6,9H,1,4H2,2-3H3,(H,11,12)/t6-/m0/s1
InChIKeyNIXDBOGBGTZYRZ-LURJTMIESA-N
MW171.20 g/mol
LogP0.19
Rot. Bonds5

About (2S)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid

(2S)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid (PubChem CID 88635504) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2S)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid
PubChem CID88635504
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(2S)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid
SMILESC=C(C)C(=O)CN[C@@H](C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-5(2)7(10)4-9-6(3)8(11)12/h6,9H,1,4H2,2-3H3,(H,11,12)/t6-/m0/s1
InChIKeyNIXDBOGBGTZYRZ-LURJTMIESA-N
XLogP0.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.19
H-Bond Donors ≤ 52
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)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid (CID 88635504) is (2S)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid is C=C(C)C(=O)CN[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid?
The InChIKey is NIXDBOGBGTZYRZ-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(2)7(10)4-9-6(3)8(11)12/h6,9H,1,4H2,2-3H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid?
(2S)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methyl-2-oxobut-3-enyl)amino]propanoic acid is sourced from PubChem (CID 88635504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).