(2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid

C7H11NO4 — CID 54029464

IUPAC(2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid
SMILESC=C(C)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C7H11NO4/c1-4(2)6(10)8-5(3-9)7(11)12/h5,9H,1,3H2,2H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKeyLENNEKIRYSQQJD-YFKPBYRVSA-N
MW173.17 g/mol
LogP-0.88
Rot. Bonds4

About (2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid

(2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid (PubChem CID 54029464) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid
PubChem CID54029464
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid
SMILESC=C(C)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C7H11NO4/c1-4(2)6(10)8-5(3-9)7(11)12/h5,9H,1,3H2,2H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKeyLENNEKIRYSQQJD-YFKPBYRVSA-N
XLogP-0.88
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.88
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)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid (CID 54029464) is (2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid is C=C(C)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid?
The InChIKey is LENNEKIRYSQQJD-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4(2)6(10)8-5(3-9)7(11)12/h5,9H,1,3H2,2H3,(H,8,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid?
(2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-(2-methylprop-2-enoylamino)propanoic acid is sourced from PubChem (CID 54029464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).