(2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid

C18H23N3O4 — CID 58632923

IUPAC(2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1ccn(-c2ccccc2)n1)C(=O)O)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-12(2)10-15(17(22)23)19-16(18(24)25)11-13-8-9-21(20-13)14-6-4-3-5-7-14/h3-9,12,15-16,19H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t15-,16-/m0/s1
InChIKeyASDICQQKMMSWOP-HOTGVXAUSA-N
MW345.40 g/mol
LogP1.96
Rot. Bonds9

About (2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid (PubChem CID 58632923) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid
PubChem CID58632923
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1ccn(-c2ccccc2)n1)C(=O)O)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-12(2)10-15(17(22)23)19-16(18(24)25)11-13-8-9-21(20-13)14-6-4-3-5-7-14/h3-9,12,15-16,19H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t15-,16-/m0/s1
InChIKeyASDICQQKMMSWOP-HOTGVXAUSA-N
XLogP1.96
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid (CID 58632923) is (2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](Cc1ccn(-c2ccccc2)n1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid?
The InChIKey is ASDICQQKMMSWOP-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12(2)10-15(17(22)23)19-16(18(24)25)11-13-8-9-21(20-13)14-6-4-3-5-7-14/h3-9,12,15-16,19H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid has a molecular weight of 345.40 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 58632923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).