(2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide

C11H23N3O2S — CID 103885028

IUPAC(2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide
SMILESCSCC(C)NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C11H23N3O2S/c1-7(2)10(12)11(16)13-5-9(15)14-8(3)6-17-4/h7-8,10H,5-6,12H2,1-4H3,(H,13,16)(H,14,15)/t8?,10-/m0/s1
InChIKeyWREBJETUABYJLL-HTLJXXAVSA-N
MW261.39 g/mol
LogP-0.05
Rot. Bonds7

About (2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide

(2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide (PubChem CID 103885028) has the molecular formula C11H23N3O2S and a molecular weight of 261.39 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide
PubChem CID103885028
Molecular FormulaC11H23N3O2S
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC Name(2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide
SMILESCSCC(C)NC(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C11H23N3O2S/c1-7(2)10(12)11(16)13-5-9(15)14-8(3)6-17-4/h7-8,10H,5-6,12H2,1-4H3,(H,13,16)(H,14,15)/t8?,10-/m0/s1
InChIKeyWREBJETUABYJLL-HTLJXXAVSA-N
XLogP-0.05
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide
CID 82961438
methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate
CID 82961827
(2S)-2-amino-N-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 103884969
(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 104965307
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 103927284
(2R)-2-amino-3-methyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide
CID 79013022
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 7004847
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 82962273
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
2-amino-N-(1-methylsulfanylpropan-2-yl)propanamide
CID 115734652
(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 82961749
(2S)-2-amino-N-[2-[[(1R)-1-cyclohexylethyl]amino]-2-oxoethyl]-3-methylbutanamide
CID 82961708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide (CID 103885028) is (2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide is CSCC(C)NC(=O)CNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide?
The InChIKey is WREBJETUABYJLL-HTLJXXAVSA-N. The full InChI is InChI=1S/C11H23N3O2S/c1-7(2)10(12)11(16)13-5-9(15)14-8(3)6-17-4/h7-8,10H,5-6,12H2,1-4H3,(H,13,16)(H,14,15)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide?
(2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide has a molecular weight of 261.39 g/mol, XLogP of -0.05, 7 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-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide is sourced from PubChem (CID 103885028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).