(2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid

C21H29N5O3 — CID 156701386

IUPAC(2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid
SMILESCc1cc([C@]2(C)CN(C(=O)[C@@H](N)C(C)C)CCN2C(=O)O)n(-c2ccccc2)n1
InChIInChI=1S/C21H29N5O3/c1-14(2)18(22)19(27)24-10-11-25(20(28)29)21(4,13-24)17-12-15(3)23-26(17)16-8-6-5-7-9-16/h5-9,12,14,18H,10-11,13,22H2,1-4H3,(H,28,29)/t18-,21-/m0/s1
InChIKeyJXJOSYRQGXVIJG-RXVVDRJESA-N
MW399.50 g/mol
LogP2.20
Rot. Bonds4

About (2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid

(2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid (PubChem CID 156701386) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid
PubChem CID156701386
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid
SMILESCc1cc([C@]2(C)CN(C(=O)[C@@H](N)C(C)C)CCN2C(=O)O)n(-c2ccccc2)n1
InChIInChI=1S/C21H29N5O3/c1-14(2)18(22)19(27)24-10-11-25(20(28)29)21(4,13-24)17-12-15(3)23-26(17)16-8-6-5-7-9-16/h5-9,12,14,18H,10-11,13,22H2,1-4H3,(H,28,29)/t18-,21-/m0/s1
InChIKeyJXJOSYRQGXVIJG-RXVVDRJESA-N
XLogP2.20
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2-amino-3-methylbutanoyl]-2-ethylpiperazine-1-carboxylate
CID 146448868
(5-methyl-2-phenylpyrazol-3-yl) 4-(2-amino-3-methylbutanoyl)-2-methylpiperazine-1-carboxylate
CID 166664825
(2S)-4-(2-aminopropanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid
CID 156701388
2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 24695341
(5-methyl-2-phenylpyrazol-3-yl) 4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carboxylate;dihydrochloride
CID 146448775
(5-methyl-2-phenylpyrazol-3-yl) 2-methylpropanoate
CID 155801750
4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylic acid
CID 141387551
(2S)-4-(2,4-diamino-4-oxobutanoyl)-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid;hydrochloride
CID 156701381
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 69186107
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 62232341
(2S)-2-amino-3-methyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 61165041
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid (CID 156701386) is (2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid is Cc1cc([C@]2(C)CN(C(=O)[C@@H](N)C(C)C)CCN2C(=O)O)n(-c2ccccc2)n1.
What is the InChIKey of (2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid?
The InChIKey is JXJOSYRQGXVIJG-RXVVDRJESA-N. The full InChI is InChI=1S/C21H29N5O3/c1-14(2)18(22)19(27)24-10-11-25(20(28)29)21(4,13-24)17-12-15(3)23-26(17)16-8-6-5-7-9-16/h5-9,12,14,18H,10-11,13,22H2,1-4H3,(H,28,29)/t18-,21-/m0/s1.
What are the key properties of (2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid?
(2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid has a molecular weight of 399.50 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2S)-2-amino-3-methylbutanoyl]-2-methyl-2-(5-methyl-2-phenylpyrazol-3-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 156701386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).