(2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide

C8H18N2O2S — CID 103798205

IUPAC(2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide
SMILESCC(CCNC(=O)[C@H](C)N)S(C)=O
InChIInChI=1S/C8H18N2O2S/c1-6(13(3)12)4-5-10-8(11)7(2)9/h6-7H,4-5,9H2,1-3H3,(H,10,11)/t6?,7-,13?/m0/s1
InChIKeyNQLIRTTVCRZQFX-NYSXHVPRSA-N
MW206.31 g/mol
LogP-0.39
Rot. Bonds5

About (2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide

(2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide (PubChem CID 103798205) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide
PubChem CID103798205
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC Name(2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide
SMILESCC(CCNC(=O)[C@H](C)N)S(C)=O
InChIInChI=1S/C8H18N2O2S/c1-6(13(3)12)4-5-10-8(11)7(2)9/h6-7H,4-5,9H2,1-3H3,(H,10,11)/t6?,7-,13?/m0/s1
InChIKeyNQLIRTTVCRZQFX-NYSXHVPRSA-N
XLogP-0.39
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(3-methylsulfinylbutyl)butanamide
CID 115734815
2-amino-N-(3-methylsulfinylbutyl)butanediamide
CID 115751165
(2R)-2-amino-N-(3-methylsulfinylbutyl)-2-phenylacetamide
CID 103798204
1,1-dimethyl-3-(3-methylsulfinylbutyl)urea
CID 115729496
N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide
CID 113490444
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid
CID 104866570
3-amino-4,4-dimethyl-N-(3-methylsulfinylbutyl)pentanamide
CID 113490479
2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide
CID 113490493
(2S)-2-amino-N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]propanamide;dihydrochloride
CID 18651575
4-[[(2S)-2-aminopropanoyl]amino]-2-hydroxybutanoic acid
CID 107836163
(2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid
CID 104866572
1-(3-methylsulfinylbutyl)-3-propylthiourea
CID 116510232

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide (CID 103798205) is (2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide is CC(CCNC(=O)[C@H](C)N)S(C)=O.
What is the InChIKey of (2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide?
The InChIKey is NQLIRTTVCRZQFX-NYSXHVPRSA-N. The full InChI is InChI=1S/C8H18N2O2S/c1-6(13(3)12)4-5-10-8(11)7(2)9/h6-7H,4-5,9H2,1-3H3,(H,10,11)/t6?,7-,13?/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide?
(2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide has a molecular weight of 206.31 g/mol, XLogP of -0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide is sourced from PubChem (CID 103798205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).