2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide

C17H26N2O4S — CID 119957687

IUPAC2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide
SMILESCc1ccc(CNC(=O)C(N)CCS(C)(=O)=O)c(OCC2CC2)c1
InChIInChI=1S/C17H26N2O4S/c1-12-3-6-14(16(9-12)23-11-13-4-5-13)10-19-17(20)15(18)7-8-24(2,21)22/h3,6,9,13,15H,4-5,7-8,10-11,18H2,1-2H3,(H,19,20)
InChIKeyRECGHTBYIIHPJR-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.16
Rot. Bonds9

About 2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide

2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide (PubChem CID 119957687) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide
PubChem CID119957687
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide
SMILESCc1ccc(CNC(=O)C(N)CCS(C)(=O)=O)c(OCC2CC2)c1
InChIInChI=1S/C17H26N2O4S/c1-12-3-6-14(16(9-12)23-11-13-4-5-13)10-19-17(20)15(18)7-8-24(2,21)22/h3,6,9,13,15H,4-5,7-8,10-11,18H2,1-2H3,(H,19,20)
InChIKeyRECGHTBYIIHPJR-UHFFFAOYSA-N
XLogP1.16
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119339476
2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride
CID 119957684
(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-3-phenylpropanamide
CID 119339475
2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119957690
3-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]benzamide
CID 119811442
4-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-3-methoxybutanamide
CID 120593809
1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea
CID 97055333
(2S)-2-amino-N-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-4-methylpentanamide
CID 119811330
N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119811430
2-amino-4-methylsulfonyl-N-[(2,4,6-trimethylphenyl)methyl]butanamide
CID 119956480
(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337835
5-[[2-(cyclopropylmethoxy)-4-methylphenyl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 119159652

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide (CID 119957687) is 2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide is Cc1ccc(CNC(=O)C(N)CCS(C)(=O)=O)c(OCC2CC2)c1.
What is the InChIKey of 2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide?
The InChIKey is RECGHTBYIIHPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-12-3-6-14(16(9-12)23-11-13-4-5-13)10-19-17(20)15(18)7-8-24(2,21)22/h3,6,9,13,15H,4-5,7-8,10-11,18H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide?
2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide has a molecular weight of 354.47 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 119957687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).