(4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid

C16H25N3O5 — CID 66662829

IUPAC(4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid
SMILESNCCCC[C@H](N)C(=O)C(CCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C16H25N3O5/c17-9-3-1-6-12(18)15(22)11(16(23)24)5-2-4-10-19-13(20)7-8-14(19)21/h7-8,11-12H,1-6,9-10,17-18H2,(H,23,24)/t11?,12-/m0/s1
InChIKeyNLBVTDYBRXOPAF-KIYNQFGBSA-N
MW339.39 g/mol
LogP-0.19
Rot. Bonds12

About (4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid

(4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid (PubChem CID 66662829) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is (4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid.

Molecular Properties

Compound Name(4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid
PubChem CID66662829
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name(4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid
SMILESNCCCC[C@H](N)C(=O)C(CCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C16H25N3O5/c17-9-3-1-6-12(18)15(22)11(16(23)24)5-2-4-10-19-13(20)7-8-14(19)21/h7-8,11-12H,1-6,9-10,17-18H2,(H,23,24)/t11?,12-/m0/s1
InChIKeyNLBVTDYBRXOPAF-KIYNQFGBSA-N
XLogP-0.19
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 10513406
1-(5-aminopentyl)pyrrole-2,5-dione;dihydrochloride
CID 172909654
(2R)-2-amino-4-(2,5-dioxopyrrol-1-yl)butanoic acid
CID 131866140
(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 69465675
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889
5-(2,5-dioxopyrrol-1-yl)-2-[3-(2,5-dioxopyrrol-1-yl)propyl]pentanoic acid
CID 22078143
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
(2R)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 140938922
6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 176610853
5-(2,5-dioxopyrrol-1-yl)-2-methylpentanoic acid
CID 104683053
N-(6-amino-1-oxohexan-2-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 146428245
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533

Frequently Asked Questions

What is the IUPAC name of (4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid?
The IUPAC name of (4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid (CID 66662829) is (4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid.
What is the SMILES notation for (4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid?
The canonical SMILES for (4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid is NCCCC[C@H](N)C(=O)C(CCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid?
The InChIKey is NLBVTDYBRXOPAF-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H25N3O5/c17-9-3-1-6-12(18)15(22)11(16(23)24)5-2-4-10-19-13(20)7-8-14(19)21/h7-8,11-12H,1-6,9-10,17-18H2,(H,23,24)/t11?,12-/m0/s1.
What are the key properties of (4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid?
(4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid has a molecular weight of 339.39 g/mol, XLogP of -0.19, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid is sourced from PubChem (CID 66662829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).