(2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide

C10H18N2O2S — CID 89335029

IUPAC(2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide
SMILESCCC[C@H](N)C1S[C@]1(O)C(=O)NC1CC1
InChIInChI=1S/C10H18N2O2S/c1-2-3-7(11)8-10(14,15-8)9(13)12-6-4-5-6/h6-8,14H,2-5,11H2,1H3,(H,12,13)/t7-,8?,10-/m0/s1
InChIKeyXPCJYPYCYQSPDQ-OFQRNFBNSA-N
MW230.33 g/mol
LogP0.20
Rot. Bonds5

About (2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide

(2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide (PubChem CID 89335029) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is (2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide.

Molecular Properties

Compound Name(2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide
PubChem CID89335029
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name(2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide
SMILESCCC[C@H](N)C1S[C@]1(O)C(=O)NC1CC1
InChIInChI=1S/C10H18N2O2S/c1-2-3-7(11)8-10(14,15-8)9(13)12-6-4-5-6/h6-8,14H,2-5,11H2,1H3,(H,12,13)/t7-,8?,10-/m0/s1
InChIKeyXPCJYPYCYQSPDQ-OFQRNFBNSA-N
XLogP0.20
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.20
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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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide?
The IUPAC name of (2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide (CID 89335029) is (2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide.
What is the SMILES notation for (2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide?
The canonical SMILES for (2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide is CCC[C@H](N)C1S[C@]1(O)C(=O)NC1CC1.
What is the InChIKey of (2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide?
The InChIKey is XPCJYPYCYQSPDQ-OFQRNFBNSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-2-3-7(11)8-10(14,15-8)9(13)12-6-4-5-6/h6-8,14H,2-5,11H2,1H3,(H,12,13)/t7-,8?,10-/m0/s1.
What are the key properties of (2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide?
(2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide has a molecular weight of 230.33 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1S)-1-aminobutyl]-N-cyclopropyl-2-hydroxythiirane-2-carboxamide is sourced from PubChem (CID 89335029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).