(2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid

C12H23N3O3 — CID 55117131

IUPAC(2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid
SMILESCCC(C)N1CCN(C(=O)N[C@@H](C)C(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-4-9(2)14-5-7-15(8-6-14)12(18)13-10(3)11(16)17/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t9?,10-/m0/s1
InChIKeyQIXVGKAFLWUDDK-AXDSSHIGSA-N
MW257.33 g/mol
LogP0.59
Rot. Bonds4

About (2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid

(2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid (PubChem CID 55117131) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid
PubChem CID55117131
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid
SMILESCCC(C)N1CCN(C(=O)N[C@@H](C)C(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-4-9(2)14-5-7-15(8-6-14)12(18)13-10(3)11(16)17/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t9?,10-/m0/s1
InChIKeyQIXVGKAFLWUDDK-AXDSSHIGSA-N
XLogP0.59
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 80757592
2-[(4-propylpiperazine-1-carbonyl)amino]propanoic acid
CID 61188565
(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid
CID 28508379
4-butan-2-ylpiperazine-1-carbonyl chloride
CID 79887170
(2S)-2-(piperidine-1-carbonylamino)propanoic acid
CID 945005
2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 61202561
4-butan-2-yl-N-(2-chloropropanoyl)piperazine-1-carboxamide
CID 62778045
(2R)-2-(piperazine-1-carbonylamino)propanoic acid
CID 78972178
1-[(4-butan-2-ylpiperazine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 62777140
(2S)-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 942904
2-[(4-hydroxypiperidine-1-carbonyl)amino]propanoic acid
CID 61189969
6-[(4-butan-2-ylpiperazine-1-carbonyl)amino]hexanoic acid
CID 62775914

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid (CID 55117131) is (2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid is CCC(C)N1CCN(C(=O)N[C@@H](C)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid?
The InChIKey is QIXVGKAFLWUDDK-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-4-9(2)14-5-7-15(8-6-14)12(18)13-10(3)11(16)17/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid?
(2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 55117131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).