(2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide

C13H25N3O2S — CID 82961485

IUPAC(2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NCC1(C)CCCS1
InChIInChI=1S/C13H25N3O2S/c1-9(2)11(14)12(18)15-7-10(17)16-8-13(3)5-4-6-19-13/h9,11H,4-8,14H2,1-3H3,(H,15,18)(H,16,17)/t11-,13?/m0/s1
InChIKeyCHYNQLLKESCVMS-AMGKYWFPSA-N
MW287.43 g/mol
LogP0.49
Rot. Bonds6

About (2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide

(2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide (PubChem CID 82961485) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide
PubChem CID82961485
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name(2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NCC1(C)CCCS1
InChIInChI=1S/C13H25N3O2S/c1-9(2)11(14)12(18)15-7-10(17)16-8-13(3)5-4-6-19-13/h9,11H,4-8,14H2,1-3H3,(H,15,18)(H,16,17)/t11-,13?/m0/s1
InChIKeyCHYNQLLKESCVMS-AMGKYWFPSA-N
XLogP0.49
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide with MolForge

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Related Compounds

4-amino-N-[(2-methylthiolan-2-yl)methyl]pentanamide;hydrochloride
CID 120563633
(2S)-2-amino-3,3-dimethyl-N-[(2-methylthiolan-2-yl)methyl]butanamide;hydrochloride
CID 119809936
(2S)-2-amino-3-methyl-N-[2-[(4-methyloxan-4-yl)methylamino]-2-oxoethyl]butanamide
CID 103885066
3-amino-N-[(2-methylthiolan-2-yl)methyl]propanamide
CID 80737620
2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid
CID 114898811
2-amino-N-[(2-methylthiolan-2-yl)methyl]pentanamide
CID 80736795
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 7004847
N-[(2-methylthiolan-2-yl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107032910
N-carbamoyl-2-[(2-methylthiolan-2-yl)methylamino]propanamide
CID 80527849
3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid
CID 80744273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide (CID 82961485) is (2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide is CC(C)[C@H](N)C(=O)NCC(=O)NCC1(C)CCCS1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide?
The InChIKey is CHYNQLLKESCVMS-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-9(2)11(14)12(18)15-7-10(17)16-8-13(3)5-4-6-19-13/h9,11H,4-8,14H2,1-3H3,(H,15,18)(H,16,17)/t11-,13?/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide?
(2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide has a molecular weight of 287.43 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[2-[(2-methylthiolan-2-yl)methylamino]-2-oxoethyl]butanamide is sourced from PubChem (CID 82961485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).