(3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid

C16H20N2O7S — CID 126677647

IUPAC(3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid
SMILESCC(=O)N[C@@H](CC(=O)S)C(=O)OOc1cc(C[C@H](N)C(C)=O)ccc1O
InChIInChI=1S/C16H20N2O7S/c1-8(19)11(17)5-10-3-4-13(21)14(6-10)24-25-16(23)12(7-15(22)26)18-9(2)20/h3-4,6,11-12,21H,5,7,17H2,1-2H3,(H,18,20)(H,22,26)/t11-,12-/m0/s1
InChIKeyACOJCBCASNQDSQ-RYUDHWBXSA-N
MW384.41 g/mol
LogP0.04
Rot. Bonds9

About (3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid

(3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid (PubChem CID 126677647) has the molecular formula C16H20N2O7S and a molecular weight of 384.41 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid
PubChem CID126677647
Molecular FormulaC16H20N2O7S
Molecular Weight384.41 g/mol
Exact Mass384.10
IUPAC Name(3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid
SMILESCC(=O)N[C@@H](CC(=O)S)C(=O)OOc1cc(C[C@H](N)C(C)=O)ccc1O
InChIInChI=1S/C16H20N2O7S/c1-8(19)11(17)5-10-3-4-13(21)14(6-10)24-25-16(23)12(7-15(22)26)18-9(2)20/h3-4,6,11-12,21H,5,7,17H2,1-2H3,(H,18,20)(H,22,26)/t11-,12-/m0/s1
InChIKeyACOJCBCASNQDSQ-RYUDHWBXSA-N
XLogP0.04
TPSA145.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one
CID 167659155
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
(2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 145267669
(2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 155167283
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate
CID 121288700
(2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid
CID 15859153
(2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid
CID 141453550
2-amino-3-[4-hydroxy-3-[(1R)-2-methylcyclopropyl]oxyphenyl]propanoic acid
CID 163965464
methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate
CID 71750297
(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid
CID 11123649

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid?
The IUPAC name of (3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid (CID 126677647) is (3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid.
What is the SMILES notation for (3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid?
The canonical SMILES for (3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid is CC(=O)N[C@@H](CC(=O)S)C(=O)OOc1cc(C[C@H](N)C(C)=O)ccc1O.
What is the InChIKey of (3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid?
The InChIKey is ACOJCBCASNQDSQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H20N2O7S/c1-8(19)11(17)5-10-3-4-13(21)14(6-10)24-25-16(23)12(7-15(22)26)18-9(2)20/h3-4,6,11-12,21H,5,7,17H2,1-2H3,(H,18,20)(H,22,26)/t11-,12-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid?
(3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid has a molecular weight of 384.41 g/mol, XLogP of 0.04, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenyl]peroxy-4-oxobutanethioic S-acid is sourced from PubChem (CID 126677647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).