(3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid

C6H11NO4 — CID 155198863

IUPAC(3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid
SMILESCN[C@@H](CC(=O)O)C1OC1O
InChIInChI=1S/C6H11NO4/c1-7-3(2-4(8)9)5-6(10)11-5/h3,5-7,10H,2H2,1H3,(H,8,9)/t3-,5?,6?/m0/s1
InChIKeyKIZSMDFARMPLHQ-ORLPHIGFSA-N
MW161.16 g/mol
LogP-1.23
Rot. Bonds4

About (3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid

(3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid (PubChem CID 155198863) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is (3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid
PubChem CID155198863
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name(3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid
SMILESCN[C@@H](CC(=O)O)C1OC1O
InChIInChI=1S/C6H11NO4/c1-7-3(2-4(8)9)5-6(10)11-5/h3,5-7,10H,2H2,1H3,(H,8,9)/t3-,5?,6?/m0/s1
InChIKeyKIZSMDFARMPLHQ-ORLPHIGFSA-N
XLogP-1.23
TPSA82.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-4-(3-methyloxiran-2-yl)butan-2-one
CID 166879219
(2S)-3-(3-hydroxyoxiran-2-yl)-2-(methylamino)propanoic acid
CID 174267692
3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid
CID 145086383
(3R)-3-(methylamino)butanoic acid;hydrochloride
CID 146082386
3-cyclopentyl-3-(propan-2-ylamino)propanoic acid
CID 83637719
(3S)-4-methyl-3-(methylamino)pentanoic acid
CID 90425684
2-(methylcarbamoyl)butanedioic acid
CID 163667054
(4S,5S)-4,5-dihydroxy-1,3-dioxolane-2-carboxylic acid
CID 45084727
ethene;2-(methylamino)butanedioic acid
CID 174781740
(3R)-4-methyl-3-(methylamino)pentanoic acid;hydrochloride
CID 87833179
(3R)-4,4-dimethyl-3-(methylamino)pentanoic acid;hydrochloride
CID 170900105
CID 90459779
CID 90459779

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid?
The IUPAC name of (3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid (CID 155198863) is (3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid?
The canonical SMILES for (3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid is CN[C@@H](CC(=O)O)C1OC1O.
What is the InChIKey of (3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid?
The InChIKey is KIZSMDFARMPLHQ-ORLPHIGFSA-N. The full InChI is InChI=1S/C6H11NO4/c1-7-3(2-4(8)9)5-6(10)11-5/h3,5-7,10H,2H2,1H3,(H,8,9)/t3-,5?,6?/m0/s1.
What are the key properties of (3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid?
(3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid has a molecular weight of 161.16 g/mol, XLogP of -1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-hydroxyoxiran-2-yl)-3-(methylamino)propanoic acid is sourced from PubChem (CID 155198863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).