(2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide

C12H22N2O3 — CID 143102824

IUPAC(2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide
SMILESCCCCN[C@@H](C)C(=O)N[C@H]1CC(=O)O[C@H]1C
InChIInChI=1S/C12H22N2O3/c1-4-5-6-13-8(2)12(16)14-10-7-11(15)17-9(10)3/h8-10,13H,4-7H2,1-3H3,(H,14,16)/t8-,9-,10-/m0/s1
InChIKeyPWMPQRDBCVFFEO-GUBZILKMSA-N
MW242.32 g/mol
LogP0.58
Rot. Bonds6

About (2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide

(2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide (PubChem CID 143102824) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide
PubChem CID143102824
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide
SMILESCCCCN[C@@H](C)C(=O)N[C@H]1CC(=O)O[C@H]1C
InChIInChI=1S/C12H22N2O3/c1-4-5-6-13-8(2)12(16)14-10-7-11(15)17-9(10)3/h8-10,13H,4-7H2,1-3H3,(H,14,16)/t8-,9-,10-/m0/s1
InChIKeyPWMPQRDBCVFFEO-GUBZILKMSA-N
XLogP0.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide?
The IUPAC name of (2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide (CID 143102824) is (2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide?
The canonical SMILES for (2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide is CCCCN[C@@H](C)C(=O)N[C@H]1CC(=O)O[C@H]1C.
What is the InChIKey of (2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide?
The InChIKey is PWMPQRDBCVFFEO-GUBZILKMSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-5-6-13-8(2)12(16)14-10-7-11(15)17-9(10)3/h8-10,13H,4-7H2,1-3H3,(H,14,16)/t8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide?
(2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide has a molecular weight of 242.32 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butylamino)-N-[(2S,3S)-2-methyl-5-oxooxolan-3-yl]propanamide is sourced from PubChem (CID 143102824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).