2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid

C13H24N4O4 — CID 62317790

IUPAC2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid
SMILESCC(C)C(NC(N)=O)C(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H24N4O4/c1-8(2)10(15-13(14)21)11(18)17-6-4-16(5-7-17)9(3)12(19)20/h8-10H,4-7H2,1-3H3,(H,19,20)(H3,14,15,21)
InChIKeyPVPBWXLBPJWBSZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP-0.70
Rot. Bonds5

About 2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid

2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid (PubChem CID 62317790) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid
PubChem CID62317790
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Name2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid
SMILESCC(C)C(NC(N)=O)C(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H24N4O4/c1-8(2)10(15-13(14)21)11(18)17-6-4-16(5-7-17)9(3)12(19)20/h8-10H,4-7H2,1-3H3,(H,19,20)(H3,14,15,21)
InChIKeyPVPBWXLBPJWBSZ-UHFFFAOYSA-N
XLogP-0.70
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid
CID 103513248
1-[2-(carbamoylamino)-3-methylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 63125301
1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid
CID 55151360
2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid
CID 62311109
(3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 81118766
2-(4-methoxycarbonylpiperazin-1-yl)propanoic acid
CID 62309651
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanoic acid
CID 83147517
1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylpiperidine-3-carboxylic acid
CID 63134105
[3-methyl-1-oxo-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]butan-2-yl]urea
CID 51177681
[1-(3-hydroxy-3-methylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]urea
CID 115875377
[(2S)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 9225446

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid (CID 62317790) is 2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid is CC(C)C(NC(N)=O)C(=O)N1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid?
The InChIKey is PVPBWXLBPJWBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O4/c1-8(2)10(15-13(14)21)11(18)17-6-4-16(5-7-17)9(3)12(19)20/h8-10H,4-7H2,1-3H3,(H,19,20)(H3,14,15,21).
What are the key properties of 2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid?
2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid has a molecular weight of 300.36 g/mol, XLogP of -0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(carbamoylamino)-3-methylbutanoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62317790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).