2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid

C12H17N3O5 — CID 166698911

IUPAC2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid
SMILESCNCC(NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-13-7-8(12(19)20)14-9(16)3-2-6-15-10(17)4-5-11(15)18/h4-5,8,13H,2-3,6-7H2,1H3,(H,14,16)(H,19,20)
InChIKeyPAGUXDWGJIRYST-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.52
Rot. Bonds8

About 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid

2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid (PubChem CID 166698911) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid
PubChem CID166698911
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid
SMILESCNCC(NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-13-7-8(12(19)20)14-9(16)3-2-6-15-10(17)4-5-11(15)18/h4-5,8,13H,2-3,6-7H2,1H3,(H,14,16)(H,19,20)
InChIKeyPAGUXDWGJIRYST-UHFFFAOYSA-N
XLogP-1.52
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Antibiotic A 19009
CID 6439822
2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
CID 6479303
(2S)-2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 162656892
L-Ala-3-[[(E)-4-Amino-1,4-dioxo-2-butenyl]amino]-L-Ala-OH
CID 91799061
(2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid
CID 163016980
(E)-L-N-(3-(3-Carbamoylacrylamido)alanyl)alanine
CID 6434201
3-[[2-Amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid
CID 19975112
2-[4,10-Bis(carboxymethyl)-7-[1-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 57610866
3-[[2-[[2-[[2-[4-(2,5-Dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 57945515
2-[[2-(3-Methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid
CID 58898518
2-(2,5-Dioxopyrrolidin-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 66824052
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid
CID 68232137

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid?
The IUPAC name of 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid (CID 166698911) is 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid.
What is the SMILES notation for 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid?
The canonical SMILES for 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid is CNCC(NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid?
The InChIKey is PAGUXDWGJIRYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-13-7-8(12(19)20)14-9(16)3-2-6-15-10(17)4-5-11(15)18/h4-5,8,13H,2-3,6-7H2,1H3,(H,14,16)(H,19,20).
What are the key properties of 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid?
2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid has a molecular weight of 283.28 g/mol, XLogP of -1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-(methylamino)propanoic acid is sourced from PubChem (CID 166698911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).