methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate

C17H20N2O5S — CID 59948443

IUPACmethyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate
SMILESCOC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccc(N)c2ccccc12
InChIInChI=1S/C17H20N2O5S/c1-24-17(21)15(9-10-25(2,22)23)19-16(20)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-8,15H,9-10,18H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyFZRIKDOISDITLJ-HNNXBMFYSA-N
MW364.42 g/mol
LogP1.13
Rot. Bonds6

About methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate

methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate (PubChem CID 59948443) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate
PubChem CID59948443
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Namemethyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate
SMILESCOC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccc(N)c2ccccc12
InChIInChI=1S/C17H20N2O5S/c1-24-17(21)15(9-10-25(2,22)23)19-16(20)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-8,15H,9-10,18H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyFZRIKDOISDITLJ-HNNXBMFYSA-N
XLogP1.13
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate (CID 59948443) is methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate is COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccc(N)c2ccccc12.
What is the InChIKey of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate?
The InChIKey is FZRIKDOISDITLJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-24-17(21)15(9-10-25(2,22)23)19-16(20)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-8,15H,9-10,18H2,1-2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate?
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate has a molecular weight of 364.42 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate is sourced from PubChem (CID 59948443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).