3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid

C11H20N4O4 — CID 61162188

IUPAC3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid
SMILESNC(=O)CC(N)C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C11H20N4O4/c12-8(7-9(13)16)11(19)15-5-3-14(4-6-15)2-1-10(17)18/h8H,1-7,12H2,(H2,13,16)(H,17,18)
InChIKeyQFCMIIFBYSGMNS-UHFFFAOYSA-N
MW272.31 g/mol
LogP-2.19
Rot. Bonds6

About 3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid

3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid (PubChem CID 61162188) has the molecular formula C11H20N4O4 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid
PubChem CID61162188
Molecular FormulaC11H20N4O4
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid
SMILESNC(=O)CC(N)C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C11H20N4O4/c12-8(7-9(13)16)11(19)15-5-3-14(4-6-15)2-1-10(17)18/h8H,1-7,12H2,(H2,13,16)(H,17,18)
InChIKeyQFCMIIFBYSGMNS-UHFFFAOYSA-N
XLogP-2.19
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-2.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid
CID 62215546
3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid
CID 61160075
ethyl 4-(2,4-diamino-4-oxobutanoyl)piperazine-1-carboxylate
CID 54916787
3-amino-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanamide
CID 54874302
3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid
CID 65228752
3-amino-4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanamide
CID 60938311
4-(2,4-diamino-4-oxobutanoyl)-N,N-diethylpiperazine-1-carboxamide;hydrochloride
CID 119956526
3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
CID 22889167
1-(2,4-diamino-4-oxobutanoyl)azetidine-3-carboxylic acid
CID 79309421
4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid
CID 64889510
3-[4-[3-(carbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid
CID 43522354
3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid
CID 64896822

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid (CID 61162188) is 3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid is NC(=O)CC(N)C(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid?
The InChIKey is QFCMIIFBYSGMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O4/c12-8(7-9(13)16)11(19)15-5-3-14(4-6-15)2-1-10(17)18/h8H,1-7,12H2,(H2,13,16)(H,17,18).
What are the key properties of 3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid?
3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid has a molecular weight of 272.31 g/mol, XLogP of -2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 61162188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).