(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid

C18H22N4O8S2 — CID 11386202

IUPAC(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)Nc1cccc(NC(=O)SC[C@H](NC(C)=O)C(=O)O)c1)C(=O)O
InChIInChI=1S/C18H22N4O8S2/c1-9(23)19-13(15(25)26)7-31-17(29)21-11-4-3-5-12(6-11)22-18(30)32-8-14(16(27)28)20-10(2)24/h3-6,13-14H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,26)(H,27,28)/t13-,14-/m0/s1
InChIKeyJSFCUSVJNDMUFQ-KBPBESRZSA-N
MW486.53 g/mol
LogP1.40
Rot. Bonds10

About (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid (PubChem CID 11386202) has the molecular formula C18H22N4O8S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid
PubChem CID11386202
Molecular FormulaC18H22N4O8S2
Molecular Weight486.53 g/mol
Exact Mass486.09
IUPAC Name(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)Nc1cccc(NC(=O)SC[C@H](NC(C)=O)C(=O)O)c1)C(=O)O
InChIInChI=1S/C18H22N4O8S2/c1-9(23)19-13(15(25)26)7-31-17(29)21-11-4-3-5-12(6-11)22-18(30)32-8-14(16(27)28)20-10(2)24/h3-6,13-14H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,26)(H,27,28)/t13-,14-/m0/s1
InChIKeyJSFCUSVJNDMUFQ-KBPBESRZSA-N
XLogP1.40
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 51.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-acetamido-3-[2-[4-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]anilino]acetyl]sulfanylpropanoic acid
CID 11318019
(2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107774735
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid
CID 123713502
2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid
CID 3507711
S-[3-(3,4-dichloroanilino)-2-methyl-3-oxopropyl] N-phenylcarbamothioate
CID 110189553
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid
CID 129026297

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid (CID 11386202) is (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSC(=O)Nc1cccc(NC(=O)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]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid?
The InChIKey is JSFCUSVJNDMUFQ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H22N4O8S2/c1-9(23)19-13(15(25)26)7-31-17(29)21-11-4-3-5-12(6-11)22-18(30)32-8-14(16(27)28)20-10(2)24/h3-6,13-14H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,26)(H,27,28)/t13-,14-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid has a molecular weight of 486.53 g/mol, XLogP of 1.40, 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]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid is sourced from PubChem (CID 11386202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).