(2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid

C17H26N2O7S2 — CID 163904325

IUPAC(2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid
SMILESC=C(CC)N[C@@H](CSC(=O)CCC(=O)SC[C@H](NC(=O)CC)C(=O)O)C(=O)O
InChIInChI=1S/C17H26N2O7S2/c1-4-10(3)18-11(16(23)24)8-27-14(21)6-7-15(22)28-9-12(17(25)26)19-13(20)5-2/h11-12,18H,3-9H2,1-2H3,(H,19,20)(H,23,24)(H,25,26)/t11-,12-/m0/s1
InChIKeyQMOVPGAHRAJARS-RYUDHWBXSA-N
MW434.54 g/mol
LogP1.23
Rot. Bonds14

About (2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid

(2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid (PubChem CID 163904325) has the molecular formula C17H26N2O7S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid
PubChem CID163904325
Molecular FormulaC17H26N2O7S2
Molecular Weight434.54 g/mol
Exact Mass434.12
IUPAC Name(2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid
SMILESC=C(CC)N[C@@H](CSC(=O)CCC(=O)SC[C@H](NC(=O)CC)C(=O)O)C(=O)O
InChIInChI=1S/C17H26N2O7S2/c1-4-10(3)18-11(16(23)24)8-27-14(21)6-7-15(22)28-9-12(17(25)26)19-13(20)5-2/h11-12,18H,3-9H2,1-2H3,(H,19,20)(H,23,24)(H,25,26)/t11-,12-/m0/s1
InChIKeyQMOVPGAHRAJARS-RYUDHWBXSA-N
XLogP1.23
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid (CID 163904325) is (2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid is C=C(CC)N[C@@H](CSC(=O)CCC(=O)SC[C@H](NC(=O)CC)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid?
The InChIKey is QMOVPGAHRAJARS-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H26N2O7S2/c1-4-10(3)18-11(16(23)24)8-27-14(21)6-7-15(22)28-9-12(17(25)26)19-13(20)5-2/h11-12,18H,3-9H2,1-2H3,(H,19,20)(H,23,24)(H,25,26)/t11-,12-/m0/s1.
What are the key properties of (2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid?
(2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid has a molecular weight of 434.54 g/mol, XLogP of 1.23, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(but-1-en-2-ylamino)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanylpropanoic acid is sourced from PubChem (CID 163904325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).