(2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid

C17H23N3O8 — CID 159731305

IUPAC(2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid
SMILESN[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H23N3O8/c18-11(12(21)9-10(17(27)28)1-6-16(25)26)2-3-13(22)19-7-8-20-14(23)4-5-15(20)24/h4-5,10-11H,1-3,6-9,18H2,(H,19,22)(H,25,26)(H,27,28)/t10?,11-/m1/s1
InChIKeyNBGOLOAOXAOMKQ-RRKGBCIJSA-N
MW397.38 g/mol
LogP-1.34
Rot. Bonds13

About (2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid

(2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid (PubChem CID 159731305) has the molecular formula C17H23N3O8 and a molecular weight of 397.38 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid
PubChem CID159731305
Molecular FormulaC17H23N3O8
Molecular Weight397.38 g/mol
Exact Mass397.15
IUPAC Name(2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid
SMILESN[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H23N3O8/c18-11(12(21)9-10(17(27)28)1-6-16(25)26)2-3-13(22)19-7-8-20-14(23)4-5-15(20)24/h4-5,10-11H,1-3,6-9,18H2,(H,19,22)(H,25,26)(H,27,28)/t10?,11-/m1/s1
InChIKeyNBGOLOAOXAOMKQ-RRKGBCIJSA-N
XLogP-1.34
TPSA184.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid?
The IUPAC name of (2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid (CID 159731305) is (2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid?
The canonical SMILES for (2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid is N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)CC(CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid?
The InChIKey is NBGOLOAOXAOMKQ-RRKGBCIJSA-N. The full InChI is InChI=1S/C17H23N3O8/c18-11(12(21)9-10(17(27)28)1-6-16(25)26)2-3-13(22)19-7-8-20-14(23)4-5-15(20)24/h4-5,10-11H,1-3,6-9,18H2,(H,19,22)(H,25,26)(H,27,28)/t10?,11-/m1/s1.
What are the key properties of (2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid?
(2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid has a molecular weight of 397.38 g/mol, XLogP of -1.34, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid is sourced from PubChem (CID 159731305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).