2-[[(1S)-2-(1-benzylpyrazol-3-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid

C19H25N3O4 — CID 10109104

IUPAC2-[[(1S)-2-(1-benzylpyrazol-3-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N[C@@H](Cc1ccn(Cc2ccccc2)n1)C(=O)O)C(=O)O
InChIInChI=1S/C19H25N3O4/c1-13(2)10-16(18(23)24)20-17(19(25)26)11-15-8-9-22(21-15)12-14-6-4-3-5-7-14/h3-9,13,16-17,20H,10-12H2,1-2H3,(H,23,24)(H,25,26)/t16?,17-/m0/s1
InChIKeyPOVBDISEFMQSRV-DJNXLDHESA-N
MW359.43 g/mol
LogP2.02
Rot. Bonds10

About 2-[[(1S)-2-(1-benzylpyrazol-3-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid

2-[[(1S)-2-(1-benzylpyrazol-3-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid (PubChem CID 10109104) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[[(1S)-2-(1-benzylpyrazol-3-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1S)-2-(1-benzylpyrazol-3-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
PubChem CID10109104
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name2-[[(1S)-2-(1-benzylpyrazol-3-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N[C@@H](Cc1ccn(Cc2ccccc2)n1)C(=O)O)C(=O)O
InChIInChI=1S/C19H25N3O4/c1-13(2)10-16(18(23)24)20-17(19(25)26)11-15-8-9-22(21-15)12-14-6-4-3-5-7-14/h3-9,13,16-17,20H,10-12H2,1-2H3,(H,23,24)(H,25,26)/t16?,17-/m0/s1
InChIKeyPOVBDISEFMQSRV-DJNXLDHESA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-(1-benzylpyrazol-3-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(1S)-2-(1-benzylpyrazol-3-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid (CID 10109104) is 2-[[(1S)-2-(1-benzylpyrazol-3-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(1S)-2-(1-benzylpyrazol-3-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(1S)-2-(1-benzylpyrazol-3-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid is CC(C)CC(N[C@@H](Cc1ccn(Cc2ccccc2)n1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-2-(1-benzylpyrazol-3-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
The InChIKey is POVBDISEFMQSRV-DJNXLDHESA-N. The full InChI is InChI=1S/C19H25N3O4/c1-13(2)10-16(18(23)24)20-17(19(25)26)11-15-8-9-22(21-15)12-14-6-4-3-5-7-14/h3-9,13,16-17,20H,10-12H2,1-2H3,(H,23,24)(H,25,26)/t16?,17-/m0/s1.
What are the key properties of 2-[[(1S)-2-(1-benzylpyrazol-3-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid?
2-[[(1S)-2-(1-benzylpyrazol-3-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 2-[[(1S)-2-(1-benzylpyrazol-3-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10109104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).