(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid

C18H27N3O6 — CID 67452206

IUPAC(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C18H27N3O6/c1-11(2)16(17(25)19-12(3)18(26)27)20-13(22)7-5-4-6-10-21-14(23)8-9-15(21)24/h8-9,11-12,16H,4-7,10H2,1-3H3,(H,19,25)(H,20,22)(H,26,27)/t12-,16-/m0/s1
InChIKeyGSWKJIWKGSPISH-LRDDRELGSA-N
MW381.43 g/mol
LogP0.20
Rot. Bonds11

About (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 67452206) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID67452206
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Name(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C18H27N3O6/c1-11(2)16(17(25)19-12(3)18(26)27)20-13(22)7-5-4-6-10-21-14(23)8-9-15(21)24/h8-9,11-12,16H,4-7,10H2,1-3H3,(H,19,25)(H,20,22)(H,26,27)/t12-,16-/m0/s1
InChIKeyGSWKJIWKGSPISH-LRDDRELGSA-N
XLogP0.20
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid (CID 67452206) is (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is GSWKJIWKGSPISH-LRDDRELGSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-11(2)16(17(25)19-12(3)18(26)27)20-13(22)7-5-4-6-10-21-14(23)8-9-15(21)24/h8-9,11-12,16H,4-7,10H2,1-3H3,(H,19,25)(H,20,22)(H,26,27)/t12-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 0.20, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 67452206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).