(2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid

C18H25N3O5 — CID 23007916

IUPAC(2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid
SMILESO=C(N[C@@H](CCC(=O)N1CCN(CCO)CC1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H25N3O5/c22-13-12-20-8-10-21(11-9-20)16(23)7-6-15(18(25)26)19-17(24)14-4-2-1-3-5-14/h1-5,15,22H,6-13H2,(H,19,24)(H,25,26)/t15-/m0/s1
InChIKeyHHEKLFZGMZNUKN-HNNXBMFYSA-N
MW363.41 g/mol
LogP-0.21
Rot. Bonds8

About (2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid

(2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 23007916) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is (2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid
PubChem CID23007916
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name(2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid
SMILESO=C(N[C@@H](CCC(=O)N1CCN(CCO)CC1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H25N3O5/c22-13-12-20-8-10-21(11-9-20)16(23)7-6-15(18(25)26)19-17(24)14-4-2-1-3-5-14/h1-5,15,22H,6-13H2,(H,19,24)(H,25,26)/t15-/m0/s1
InChIKeyHHEKLFZGMZNUKN-HNNXBMFYSA-N
XLogP-0.21
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid (CID 23007916) is (2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid is O=C(N[C@@H](CCC(=O)N1CCN(CCO)CC1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is HHEKLFZGMZNUKN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O5/c22-13-12-20-8-10-21(11-9-20)16(23)7-6-15(18(25)26)19-17(24)14-4-2-1-3-5-14/h1-5,15,22H,6-13H2,(H,19,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid?
(2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 363.41 g/mol, XLogP of -0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 23007916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).