(2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid

C14H25N3O3 — CID 61442803

IUPAC(2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)N1CCN(C2CC2)CC1)C(=O)O
InChIInChI=1S/C14H25N3O3/c1-14(2,3)11(12(18)19)15-13(20)17-8-6-16(7-9-17)10-4-5-10/h10-11H,4-9H2,1-3H3,(H,15,20)(H,18,19)/t11-/m1/s1
InChIKeyNUEFOOQYPKDCQU-LLVKDONJSA-N
MW283.37 g/mol
LogP0.98
Rot. Bonds3

About (2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 61442803) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
PubChem CID61442803
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name(2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)N1CCN(C2CC2)CC1)C(=O)O
InChIInChI=1S/C14H25N3O3/c1-14(2,3)11(12(18)19)15-13(20)17-8-6-16(7-9-17)10-4-5-10/h10-11H,4-9H2,1-3H3,(H,15,20)(H,18,19)/t11-/m1/s1
InChIKeyNUEFOOQYPKDCQU-LLVKDONJSA-N
XLogP0.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3,3-dimethyl-2-[(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 103928011
3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61187859
3,3-dimethyl-2-(piperidine-1-carbonylamino)butanoic acid
CID 61181637
(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61188548
(2S)-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 62931543
3,3-dimethyl-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]butanoic acid
CID 61440254
(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927826
(2R)-2-[[4-(2-amino-2-oxoethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927837
(2R)-2-[(4-cyclopentylpiperazine-1-carbonyl)amino]propanoic acid
CID 78989393
2-(8-azaspiro[4.5]decane-8-carbonylamino)-3,3-dimethylbutanoic acid
CID 63162376
(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 113356014
(2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61403898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid (CID 61442803) is (2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)N1CCN(C2CC2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is NUEFOOQYPKDCQU-LLVKDONJSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-14(2,3)11(12(18)19)15-13(20)17-8-6-16(7-9-17)10-4-5-10/h10-11H,4-9H2,1-3H3,(H,15,20)(H,18,19)/t11-/m1/s1.
What are the key properties of (2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 283.37 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61442803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).