2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine

C57H83N7O23S3 — CID 162107086

IUPAC2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine
SMILESCC(=O)NC(CS)C(=O)O.CC(=O)NC(CS)C(=O)Oc1ccccc1C(=O)O.CC(=O)NC(CS)C(=O)Oc1ccccc1C(=O)O.CN.CN.CNC(=O)OC(C)(C)C.CNC(=O)OC(C)(C)C.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O
InChIInChI=1S/2C12H13NO5S.2C7H6O3.2C6H13NO2.C5H9NO3S.2CH5N/c2*1-7(14)13-9(6-19)12(17)18-10-5-3-2-4-8(10)11(15)16;2*8-6-4-2-1-3-5(6)7(9)10;2*1-6(2,3)9-5(8)7-4;1-3(7)6-4(2-10)5(8)9;2*1-2/h2*2-5,9,19H,6H2,1H3,(H,13,14)(H,15,16);2*1-4,8H,(H,9,10);2*1-4H3,(H,7,8);4,10H,2H2,1H3,(H,6,7)(H,8,9);2*2H2,1H3
InChIKeyZFQOTLCWXFKZIG-UHFFFAOYSA-N
MW1330.52 g/mol
LogP4.57
Rot. Bonds15

About 2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine

2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine (PubChem CID 162107086) has the molecular formula C57H83N7O23S3 and a molecular weight of 1330.52 g/mol. Its IUPAC name is 2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine.

Molecular Properties

Compound Name2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine
PubChem CID162107086
Molecular FormulaC57H83N7O23S3
Molecular Weight1330.52 g/mol
Exact Mass1329.47
IUPAC Name2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine
SMILESCC(=O)NC(CS)C(=O)O.CC(=O)NC(CS)C(=O)Oc1ccccc1C(=O)O.CC(=O)NC(CS)C(=O)Oc1ccccc1C(=O)O.CN.CN.CNC(=O)OC(C)(C)C.CNC(=O)OC(C)(C)C.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O
InChIInChI=1S/2C12H13NO5S.2C7H6O3.2C6H13NO2.C5H9NO3S.2CH5N/c2*1-7(14)13-9(6-19)12(17)18-10-5-3-2-4-8(10)11(15)16;2*8-6-4-2-1-3-5(6)7(9)10;2*1-6(2,3)9-5(8)7-4;1-3(7)6-4(2-10)5(8)9;2*1-2/h2*2-5,9,19H,6H2,1H3,(H,13,14)(H,15,16);2*1-4,8H,(H,9,10);2*1-4H3,(H,7,8);4,10H,2H2,1H3,(H,6,7)(H,8,9);2*2H2,1H3
InChIKeyZFQOTLCWXFKZIG-UHFFFAOYSA-N
XLogP4.57
TPSA495.56 Ų
H-Bond Donors17
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.52
LogP ≤ 54.57
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
CID 89023107
[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 89132946
2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid;5-amino-2-(methylcarbamoylamino)-5-sulfanylidenepentanoic acid;tert-butyl 5-amino-2-(methylcarbamoylamino)-5-sulfanylidenepentanoate;tert-butyl 2-[[5-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-sulfanylidenepentan-2-yl]carbamoyloxy]benzoate;bis(tert-butyl 2-carboxyoxybenzoate);tert-butyl 2,5-diamino-5-sulfanylidenepentanoate;tert-butyl 2-hydroxybenzoate;bis(tert-butyl 2-methylbenzoate);bis(tert-butyl N-methylcarbamate);2-hydroxybenzoic acid;hydroxy N-methylmethanimidate;methanamine;methylcarbamic acid
CID 159817174
(2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 10324753
tert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate
CID 22556052
2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
CID 10564781
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
(2S)-3-(2-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762267
tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate
CID 123155824

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine?
The IUPAC name of 2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine (CID 162107086) is 2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine.
What is the SMILES notation for 2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine?
The canonical SMILES for 2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine is CC(=O)NC(CS)C(=O)O.CC(=O)NC(CS)C(=O)Oc1ccccc1C(=O)O.CC(=O)NC(CS)C(=O)Oc1ccccc1C(=O)O.CN.CN.CNC(=O)OC(C)(C)C.CNC(=O)OC(C)(C)C.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O.
What is the InChIKey of 2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine?
The InChIKey is ZFQOTLCWXFKZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13NO5S.2C7H6O3.2C6H13NO2.C5H9NO3S.2CH5N/c2*1-7(14)13-9(6-19)12(17)18-10-5-3-2-4-8(10)11(15)16;2*8-6-4-2-1-3-5(6)7(9)10;2*1-6(2,3)9-5(8)7-4;1-3(7)6-4(2-10)5(8)9;2*1-2/h2*2-5,9,19H,6H2,1H3,(H,13,14)(H,15,16);2*1-4,8H,(H,9,10);2*1-4H3,(H,7,8);4,10H,2H2,1H3,(H,6,7)(H,8,9);2*2H2,1H3.
What are the key properties of 2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine?
2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine has a molecular weight of 1330.52 g/mol, XLogP of 4.57, 15 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine is sourced from PubChem (CID 162107086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).