2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid

C15H27N3O3 — CID 65223636

IUPAC2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)N1CCN(CC2CC2)CC1)C(=O)O
InChIInChI=1S/C15H27N3O3/c1-11(2)13(14(19)20)9-16-15(21)18-7-5-17(6-8-18)10-12-3-4-12/h11-13H,3-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyJGIXILUMLULCCL-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.08
Rot. Bonds6

About 2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid

2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid (PubChem CID 65223636) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid
PubChem CID65223636
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)N1CCN(CC2CC2)CC1)C(=O)O
InChIInChI=1S/C15H27N3O3/c1-11(2)13(14(19)20)9-16-15(21)18-7-5-17(6-8-18)10-12-3-4-12/h11-13H,3-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyJGIXILUMLULCCL-UHFFFAOYSA-N
XLogP1.08
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65226496
3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226860
2-[[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 106670775
4-(cyclopropylmethyl)-N-(4-hydroxy-2,2-dimethylpentyl)piperazine-1-carboxamide
CID 111507440
(2R)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-4-methylpentanoic acid
CID 78976051
2-[[[4-(2-hydroxyethoxy)piperidine-1-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 82015397
3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid
CID 79165647
2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-2-methylbutanoic acid
CID 79801744
2-[[(3-ethoxypiperidine-1-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65221372
3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid
CID 65219948
4-(cyclohexylmethyl)-N-(3-methyl-2-morpholin-4-ylbutyl)-1,4-diazepane-1-carboxamide
CID 55912276
2-cyclopropyl-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 61442901

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid (CID 65223636) is 2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)N1CCN(CC2CC2)CC1)C(=O)O.
What is the InChIKey of 2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid?
The InChIKey is JGIXILUMLULCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-11(2)13(14(19)20)9-16-15(21)18-7-5-17(6-8-18)10-12-3-4-12/h11-13H,3-10H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid?
2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid has a molecular weight of 297.40 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65223636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).