(2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid

C39H43N7O16 — CID 159919530

IUPAC(2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid
SMILESC#CC[C@H](N)C(=O)O.C#CC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)O.C#CC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)ON1C(=O)CCC1=O.C#CC[C@H](NC)C(=O)O
InChIInChI=1S/C16H15N3O7.C12H12N2O5.C6H9NO2.C5H7NO2/c1-2-3-10(16(25)26-19-14(23)6-7-15(19)24)17-11(20)8-9-18-12(21)4-5-13(18)22;1-2-3-8(12(18)19)13-9(15)6-7-14-10(16)4-5-11(14)17;1-3-4-5(7-2)6(8)9;1-2-3-4(6)5(7)8/h1,4-5,10H,3,6-9H2,(H,17,20);1,4-5,8H,3,6-7H2,(H,13,15)(H,18,19);1,5,7H,4H2,2H3,(H,8,9);1,4H,3,6H2,(H,7,8)/t10-;8-;5-;4-/m0000/s1
InChIKeyNYFHBAPAEMQLDR-PCRSDQCRSA-N
MW865.81 g/mol
LogP-3.59
Rot. Bonds18

About (2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid

(2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid (PubChem CID 159919530) has the molecular formula C39H43N7O16 and a molecular weight of 865.81 g/mol. Its IUPAC name is (2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid
PubChem CID159919530
Molecular FormulaC39H43N7O16
Molecular Weight865.81 g/mol
Exact Mass865.28
IUPAC Name(2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid
SMILESC#CC[C@H](N)C(=O)O.C#CC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)O.C#CC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)ON1C(=O)CCC1=O.C#CC[C@H](NC)C(=O)O
InChIInChI=1S/C16H15N3O7.C12H12N2O5.C6H9NO2.C5H7NO2/c1-2-3-10(16(25)26-19-14(23)6-7-15(19)24)17-11(20)8-9-18-12(21)4-5-13(18)22;1-2-3-8(12(18)19)13-9(15)6-7-14-10(16)4-5-11(14)17;1-3-4-5(7-2)6(8)9;1-2-3-4(6)5(7)8/h1,4-5,10H,3,6-9H2,(H,17,20);1,4-5,8H,3,6-7H2,(H,13,15)(H,18,19);1,5,7H,4H2,2H3,(H,8,9);1,4H,3,6H2,(H,7,8)/t10-;8-;5-;4-/m0000/s1
InChIKeyNYFHBAPAEMQLDR-PCRSDQCRSA-N
XLogP-3.59
TPSA346.59 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.81
LogP ≤ 5-3.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate
CID 59248170
(2,5-Dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate
CID 72243599
(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate;2-(2,5-dioxopyrrol-1-yl)-N-ethylacetamide;bis(3-(2,5-dioxopyrrol-1-yl)-N-ethylpropanamide);3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethanamine
CID 169430079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid?
The IUPAC name of (2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid (CID 159919530) is (2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid.
What is the SMILES notation for (2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid?
The canonical SMILES for (2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid is C#CC[C@H](N)C(=O)O.C#CC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)O.C#CC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)ON1C(=O)CCC1=O.C#CC[C@H](NC)C(=O)O.
What is the InChIKey of (2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid?
The InChIKey is NYFHBAPAEMQLDR-PCRSDQCRSA-N. The full InChI is InChI=1S/C16H15N3O7.C12H12N2O5.C6H9NO2.C5H7NO2/c1-2-3-10(16(25)26-19-14(23)6-7-15(19)24)17-11(20)8-9-18-12(21)4-5-13(18)22;1-2-3-8(12(18)19)13-9(15)6-7-14-10(16)4-5-11(14)17;1-3-4-5(7-2)6(8)9;1-2-3-4(6)5(7)8/h1,4-5,10H,3,6-9H2,(H,17,20);1,4-5,8H,3,6-7H2,(H,13,15)(H,18,19);1,5,7H,4H2,2H3,(H,8,9);1,4H,3,6H2,(H,7,8)/t10-;8-;5-;4-/m0000/s1.
What are the key properties of (2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid?
(2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid has a molecular weight of 865.81 g/mol, XLogP of -3.59, 18 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopent-4-ynoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoate;(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pent-4-ynoic acid;(2S)-2-(methylamino)pent-4-ynoic acid is sourced from PubChem (CID 159919530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).