(2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid

C19H25N3O4 — CID 46871103

IUPAC(2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1cnn(Cc2ccccc2)c1)C(=O)O)C(=O)O
InChIInChI=1S/C19H25N3O4/c1-13(2)8-16(18(23)24)21-17(19(25)26)9-15-10-20-22(12-15)11-14-6-4-3-5-7-14/h3-7,10,12-13,16-17,21H,8-9,11H2,1-2H3,(H,23,24)(H,25,26)/t16-,17-/m0/s1
InChIKeyWFPSFLSSOVKMIW-IRXDYDNUSA-N
MW359.43 g/mol
LogP2.02
Rot. Bonds10

About (2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid (PubChem CID 46871103) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
PubChem CID46871103
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1cnn(Cc2ccccc2)c1)C(=O)O)C(=O)O
InChIInChI=1S/C19H25N3O4/c1-13(2)8-16(18(23)24)21-17(19(25)26)9-15-10-20-22(12-15)11-14-6-4-3-5-7-14/h3-7,10,12-13,16-17,21H,8-9,11H2,1-2H3,(H,23,24)(H,25,26)/t16-,17-/m0/s1
InChIKeyWFPSFLSSOVKMIW-IRXDYDNUSA-N
XLogP2.02
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid
CID 120510862
(2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid
CID 142163724
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate
CID 83440945
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride
CID 132585364
1-(1-benzylpyrazol-4-yl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111521189
2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 59100962
ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate
CID 61498436
2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
CID 68655091
2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073221
(2S)-2-[[(1S)-1-carboxy-2-[3-[(4-iodophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 58632859
(2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632923
2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 20596029

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid (CID 46871103) is (2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](Cc1cnn(Cc2ccccc2)c1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
The InChIKey is WFPSFLSSOVKMIW-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-13(2)8-16(18(23)24)21-17(19(25)26)9-15-10-20-22(12-15)11-14-6-4-3-5-7-14/h3-7,10,12-13,16-17,21H,8-9,11H2,1-2H3,(H,23,24)(H,25,26)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid has a molecular weight of 359.43 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 46871103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).