(2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide

C14H27N3O4S — CID 71083505

IUPAC(2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide
SMILESCCOC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N1CCOCC1
InChIInChI=1S/C14H27N3O4S/c1-3-20-10-12(14(19)17-5-7-21-8-6-17)16-13(18)11(15)4-9-22-2/h11-12H,3-10,15H2,1-2H3,(H,16,18)/t11-,12-/m0/s1
InChIKeyIMJNBGCMYOBLML-RYUDHWBXSA-N
MW333.45 g/mol
LogP-0.55
Rot. Bonds9

About (2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide (PubChem CID 71083505) has the molecular formula C14H27N3O4S and a molecular weight of 333.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide
PubChem CID71083505
Molecular FormulaC14H27N3O4S
Molecular Weight333.45 g/mol
Exact Mass333.17
IUPAC Name(2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide
SMILESCCOC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N1CCOCC1
InChIInChI=1S/C14H27N3O4S/c1-3-20-10-12(14(19)17-5-7-21-8-6-17)16-13(18)11(15)4-9-22-2/h11-12H,3-10,15H2,1-2H3,(H,16,18)/t11-,12-/m0/s1
InChIKeyIMJNBGCMYOBLML-RYUDHWBXSA-N
XLogP-0.55
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide (CID 71083505) is (2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide is CCOC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N1CCOCC1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide?
The InChIKey is IMJNBGCMYOBLML-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H27N3O4S/c1-3-20-10-12(14(19)17-5-7-21-8-6-17)16-13(18)11(15)4-9-22-2/h11-12H,3-10,15H2,1-2H3,(H,16,18)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide has a molecular weight of 333.45 g/mol, XLogP of -0.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-3-ethoxy-1-morpholin-4-yl-1-oxopropan-2-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 71083505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).