(2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide

C16H26N2OS — CID 104907611

IUPAC(2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)[C@H](N)CCSC
InChIInChI=1S/C16H26N2OS/c1-4-13(2)18(12-14-8-6-5-7-9-14)16(19)15(17)10-11-20-3/h5-9,13,15H,4,10-12,17H2,1-3H3/t13?,15-/m1/s1
InChIKeyJFBHBBQMNKUDCT-AWKYBWMHSA-N
MW294.46 g/mol
LogP2.89
Rot. Bonds8

About (2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide

(2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide (PubChem CID 104907611) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is (2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide
PubChem CID104907611
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name(2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)[C@H](N)CCSC
InChIInChI=1S/C16H26N2OS/c1-4-13(2)18(12-14-8-6-5-7-9-14)16(19)15(17)10-11-20-3/h5-9,13,15H,4,10-12,17H2,1-3H3/t13?,15-/m1/s1
InChIKeyJFBHBBQMNKUDCT-AWKYBWMHSA-N
XLogP2.89
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-benzyl-N-butan-2-yl-4-methoxybutanamide
CID 62473405
benzyl(butan-2-yl)carbamic acid
CID 18954164
3-amino-N-benzyl-N-butan-2-yl-2-methyl-3-phenylpropanamide
CID 119688833
(2S)-2-amino-N-[(3,4-dichlorophenyl)methyl]-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 61163777
2-amino-N-benzyl-4-methoxy-N-propan-2-ylbutanamide
CID 62474789
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
2-[[(2R)-2-amino-3-phenylpropanoyl]-butan-2-ylamino]acetic acid
CID 78985735
(2S)-2-amino-N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 119304508
(2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol
CID 87560055
1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61279257
2-amino-N-benzyl-N-(1-morpholin-4-ylpropan-2-yl)pentanamide
CID 119877071
(2R)-2-amino-4-methylsulfanyl-N-propan-2-yl-N-propylbutanamide
CID 104906933

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide (CID 104907611) is (2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide is CCC(C)N(Cc1ccccc1)C(=O)[C@H](N)CCSC.
What is the InChIKey of (2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide?
The InChIKey is JFBHBBQMNKUDCT-AWKYBWMHSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-4-13(2)18(12-14-8-6-5-7-9-14)16(19)15(17)10-11-20-3/h5-9,13,15H,4,10-12,17H2,1-3H3/t13?,15-/m1/s1.
What are the key properties of (2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide?
(2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide has a molecular weight of 294.46 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-benzyl-N-butan-2-yl-4-methylsulfanylbutanamide is sourced from PubChem (CID 104907611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).