1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid

C12H20N4O5 — CID 107432952

IUPAC1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid
SMILESCC(C)CC(NC(N)=O)C(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C12H20N4O5/c1-6(2)3-7(15-12(13)21)10(18)16-5-9(17)14-4-8(16)11(19)20/h6-8H,3-5H2,1-2H3,(H,14,17)(H,19,20)(H3,13,15,21)
InChIKeyQDBFMLMFWLXJBK-UHFFFAOYSA-N
MW300.32 g/mol
LogP-1.52
Rot. Bonds5

About 1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid

1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107432952) has the molecular formula C12H20N4O5 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107432952
Molecular FormulaC12H20N4O5
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid
SMILESCC(C)CC(NC(N)=O)C(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C12H20N4O5/c1-6(2)3-7(15-12(13)21)10(18)16-5-9(17)14-4-8(16)11(19)20/h6-8H,3-5H2,1-2H3,(H,14,17)(H,19,20)(H3,13,15,21)
InChIKeyQDBFMLMFWLXJBK-UHFFFAOYSA-N
XLogP-1.52
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(carbamoylamino)propanoyl]-5-oxopiperazine-2-carboxylic acid
CID 107432994
1-(2-methylpropoxycarbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107435066
1-(hexan-2-ylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107438610
[1-(2-ethyl-3-oxopiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]urea
CID 63601168
5-oxo-1-[2-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carboxylic acid
CID 107433248
5-oxo-1-(2-phenoxypropanoyl)piperazine-2-carboxylic acid
CID 107433154
1-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 106039103
1-[2-(dimethylamino)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437245
1-(cyclopropanecarbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432929
[1-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
CID 106837135
1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid
CID 107435503
(3R)-1-[2-(carbamoylamino)-4-methylpentanoyl]piperidine-3-carboxylic acid
CID 81119735

Frequently Asked Questions

What is the IUPAC name of 1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid (CID 107432952) is 1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid is CC(C)CC(NC(N)=O)C(=O)N1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is QDBFMLMFWLXJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O5/c1-6(2)3-7(15-12(13)21)10(18)16-5-9(17)14-4-8(16)11(19)20/h6-8H,3-5H2,1-2H3,(H,14,17)(H,19,20)(H3,13,15,21).
What are the key properties of 1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid?
1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of -1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107432952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).