2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide

C14H21N3O2S — CID 65225017

IUPAC2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide
SMILESCC(C)C(CN)C(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C14H21N3O2S/c1-9(2)10(7-15)14(19)17-11-5-3-4-6-12(11)20-8-13(16)18/h3-6,9-10H,7-8,15H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyDUBNDOXFJMJPJY-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.43
Rot. Bonds7

About 2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide

2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide (PubChem CID 65225017) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide
PubChem CID65225017
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide
SMILESCC(C)C(CN)C(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C14H21N3O2S/c1-9(2)10(7-15)14(19)17-11-5-3-4-6-12(11)20-8-13(16)18/h3-6,9-10H,7-8,15H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyDUBNDOXFJMJPJY-UHFFFAOYSA-N
XLogP1.43
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-methylbutanamide
CID 80543338
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-chloro-2-methylpropanamide
CID 62727753
2-[2-[[2-(aminomethyl)-3-methylbutyl]amino]phenyl]sulfanylacetamide
CID 107441649
2-[2-[(2-bromoacetyl)amino]phenyl]sulfanylacetamide
CID 63681205
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(4-tert-butylphenoxy)propanamide
CID 78810376
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-methylbenzamide
CID 65225738
2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide
CID 65225020
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]hexanamide
CID 46421409
3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide
CID 120500378
2-[2-[(3-methylphenyl)carbamoylamino]phenyl]sulfanylacetamide
CID 7997045
2-[2-(propylamino)phenyl]sulfanylacetamide
CID 43722615
(E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
CID 54868379

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide?
The IUPAC name of 2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide (CID 65225017) is 2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide?
The canonical SMILES for 2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide is CC(C)C(CN)C(=O)Nc1ccccc1SCC(N)=O.
What is the InChIKey of 2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide?
The InChIKey is DUBNDOXFJMJPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9(2)10(7-15)14(19)17-11-5-3-4-6-12(11)20-8-13(16)18/h3-6,9-10H,7-8,15H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of 2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide?
2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide has a molecular weight of 295.41 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide is sourced from PubChem (CID 65225017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).