(2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid

C8H15NO3 — CID 90777179

IUPAC(2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid
SMILESCC1C(C)N1[C@@H](CCO)C(=O)O
InChIInChI=1S/C8H15NO3/c1-5-6(2)9(5)7(3-4-10)8(11)12/h5-7,10H,3-4H2,1-2H3,(H,11,12)/t5?,6?,7-,9?/m0/s1
InChIKeyGYNDAXNVYWHVAH-PZYMFNRGSA-N
MW173.21 g/mol
LogP-0.09
Rot. Bonds4

About (2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid

(2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid (PubChem CID 90777179) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid
PubChem CID90777179
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid
SMILESCC1C(C)N1[C@@H](CCO)C(=O)O
InChIInChI=1S/C8H15NO3/c1-5-6(2)9(5)7(3-4-10)8(11)12/h5-7,10H,3-4H2,1-2H3,(H,11,12)/t5?,6?,7-,9?/m0/s1
InChIKeyGYNDAXNVYWHVAH-PZYMFNRGSA-N
XLogP-0.09
TPSA60.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(dimethylamino)-4-hydroxybutanoic acid
CID 131888341
(2S)-4-hydroxy-2-(trimethylazaniumyl)butanoate
CID 131226751
(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid
CID 150946959
Jcicafgblkauoe-cstaxxsysa-
CID 14399367
Jcicafgblkauoe-umpghqjdsa-
CID 14399368
2-[(2S,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid
CID 101061370
2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid
CID 101061398
2-[Bis(2-hydroxyethyl)amino]butanedioic acid
CID 10198357
L-Aspartic acid, N,N-bis(2-hydroxyethyl)-
CID 11736164
2-[Bis(1-hydroxyethyl)amino]butanedioic acid
CID 18680240
2-[Bis(2-methoxyethyl)amino]-4-methoxybutanoic acid
CID 21873264
2-[Carboxymethyl(2-hydroxyethyl)amino]butanoic acid
CID 22910549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid (CID 90777179) is (2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid is CC1C(C)N1[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid?
The InChIKey is GYNDAXNVYWHVAH-PZYMFNRGSA-N. The full InChI is InChI=1S/C8H15NO3/c1-5-6(2)9(5)7(3-4-10)8(11)12/h5-7,10H,3-4H2,1-2H3,(H,11,12)/t5?,6?,7-,9?/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid?
(2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid has a molecular weight of 173.21 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylaziridin-1-yl)-4-hydroxybutanoic acid is sourced from PubChem (CID 90777179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).