methyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate

C13H18N2O3S — CID 178029871

IUPACmethyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=S)c1cc(N)ccc1O)C(C)C
InChIInChI=1S/C13H18N2O3S/c1-7(2)11(13(17)18-3)15-12(19)9-6-8(14)4-5-10(9)16/h4-7,11,16H,14H2,1-3H3,(H,15,19)/t11-/m0/s1
InChIKeyWHTMDHBZQIANCV-NSHDSACASA-N
MW282.37 g/mol
LogP1.44
Rot. Bonds4

About methyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate

methyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate (PubChem CID 178029871) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate
PubChem CID178029871
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Namemethyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=S)c1cc(N)ccc1O)C(C)C
InChIInChI=1S/C13H18N2O3S/c1-7(2)11(13(17)18-3)15-12(19)9-6-8(14)4-5-10(9)16/h4-7,11,16H,14H2,1-3H3,(H,15,19)/t11-/m0/s1
InChIKeyWHTMDHBZQIANCV-NSHDSACASA-N
XLogP1.44
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 2-[(2-hydroxybenzoyl)amino]-3-methylbutanoate
CID 43386280
methyl 2-[(2-hydroxy-5-methylbenzoyl)amino]-3-methylbutanoate
CID 43386291
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 43452000
methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate
CID 61092642
methyl 2-[2-(3-aminophenyl)propanoylamino]-3-methylbutanoate
CID 106590886
methyl 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 55083996
methyl 2-[(5-amino-2-methylpyridine-3-carbonyl)amino]-3-methylbutanoate
CID 54917349
5-amino-2-hydroxybenzoic acid;methanol
CID 143451983
methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate
CID 113347317
methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate
CID 63327146
methyl 2-[(2-amino-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 60954752

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate (CID 178029871) is methyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=S)c1cc(N)ccc1O)C(C)C.
What is the InChIKey of methyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate?
The InChIKey is WHTMDHBZQIANCV-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-7(2)11(13(17)18-3)15-12(19)9-6-8(14)4-5-10(9)16/h4-7,11,16H,14H2,1-3H3,(H,15,19)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate has a molecular weight of 282.37 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-amino-2-hydroxybenzenecarbothioyl)amino]-3-methylbutanoate is sourced from PubChem (CID 178029871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).