(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid

C13H19N3O5 — CID 69465675

IUPAC(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C13H19N3O5/c14-7-2-1-3-9(13(20)21)15-10(17)6-8-16-11(18)4-5-12(16)19/h4-5,9H,1-3,6-8,14H2,(H,15,17)(H,20,21)/t9-/m0/s1
InChIKeyOAUMJMMONHEZSS-VIFPVBQESA-N
MW297.31 g/mol
LogP-1.00
Rot. Bonds9

About (2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid

(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid (PubChem CID 69465675) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
PubChem CID69465675
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C13H19N3O5/c14-7-2-1-3-9(13(20)21)15-10(17)6-8-16-11(18)4-5-12(16)19/h4-5,9H,1-3,6-8,14H2,(H,15,17)(H,20,21)/t9-/m0/s1
InChIKeyOAUMJMMONHEZSS-VIFPVBQESA-N
XLogP-1.00
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-1.00
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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Related Compounds

6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 176610853
(2R)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 140938922
(2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 156694813
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride
CID 72713182
6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 155286869
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
N-(6-amino-1-oxohexan-2-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 146428245
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
(2S)-6-amino-2-(4-bromobutanoylamino)hexanoic acid
CID 155319887
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid (CID 69465675) is (2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid is NCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The InChIKey is OAUMJMMONHEZSS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N3O5/c14-7-2-1-3-9(13(20)21)15-10(17)6-8-16-11(18)4-5-12(16)19/h4-5,9H,1-3,6-8,14H2,(H,15,17)(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid has a molecular weight of 297.31 g/mol, XLogP of -1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 69465675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).