(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid

C19H24N4O6S4 — CID 127035991

IUPAC(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=S)Nc1ccc(C)c(NC(=S)SC[C@H](NC(C)=O)C(=O)O)c1)C(=O)O
InChIInChI=1S/C19H24N4O6S4/c1-9-4-5-12(22-18(30)32-7-14(16(26)27)20-10(2)24)6-13(9)23-19(31)33-8-15(17(28)29)21-11(3)25/h4-6,14-15H,7-8H2,1-3H3,(H,20,24)(H,21,25)(H,22,30)(H,23,31)(H,26,27)(H,28,29)/t14-,15-/m0/s1
InChIKeyCZVKXDXMYIXBDA-GJZGRUSLSA-N
MW532.69 g/mol
LogP2.03
Rot. Bonds10

About (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid (PubChem CID 127035991) has the molecular formula C19H24N4O6S4 and a molecular weight of 532.69 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid
PubChem CID127035991
Molecular FormulaC19H24N4O6S4
Molecular Weight532.69 g/mol
Exact Mass532.06
IUPAC Name(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=S)Nc1ccc(C)c(NC(=S)SC[C@H](NC(C)=O)C(=O)O)c1)C(=O)O
InChIInChI=1S/C19H24N4O6S4/c1-9-4-5-12(22-18(30)32-7-14(16(26)27)20-10(2)24)6-13(9)23-19(31)33-8-15(17(28)29)21-11(3)25/h4-6,14-15H,7-8H2,1-3H3,(H,20,24)(H,21,25)(H,22,30)(H,23,31)(H,26,27)(H,28,29)/t14-,15-/m0/s1
InChIKeyCZVKXDXMYIXBDA-GJZGRUSLSA-N
XLogP2.03
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid (CID 127035991) is (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSC(=S)Nc1ccc(C)c(NC(=S)SC[C@H](NC(C)=O)C(=O)O)c1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid?
The InChIKey is CZVKXDXMYIXBDA-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H24N4O6S4/c1-9-4-5-12(22-18(30)32-7-14(16(26)27)20-10(2)24)6-13(9)23-19(31)33-8-15(17(28)29)21-11(3)25/h4-6,14-15H,7-8H2,1-3H3,(H,20,24)(H,21,25)(H,22,30)(H,23,31)(H,26,27)(H,28,29)/t14-,15-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid has a molecular weight of 532.69 g/mol, XLogP of 2.03, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]-4-methylphenyl]carbamothioylsulfanyl]propanoic acid is sourced from PubChem (CID 127035991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).