(2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid

C16H23N3O3 — CID 23007958

IUPAC(2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
SMILESCc1cccc(N2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)c1
InChIInChI=1S/C16H23N3O3/c1-12-3-2-4-13(11-12)18-7-9-19(10-8-18)15(20)6-5-14(17)16(21)22/h2-4,11,14H,5-10,17H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyYGRCSAPIIXZFPM-AWEZNQCLSA-N
MW305.38 g/mol
LogP0.84
Rot. Bonds5

About (2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid

(2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 23007958) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
PubChem CID23007958
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
SMILESCc1cccc(N2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)c1
InChIInChI=1S/C16H23N3O3/c1-12-3-2-4-13(11-12)18-7-9-19(10-8-18)15(20)6-5-14(17)16(21)22/h2-4,11,14H,5-10,17H2,1H3,(H,21,22)/t14-/m0/s1
InChIKeyYGRCSAPIIXZFPM-AWEZNQCLSA-N
XLogP0.84
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-[4-(3-methylphenyl)piperazin-1-yl]hexan-1-one
CID 82846569
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 6950012
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
5-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]pentan-1-one
CID 79199880
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
(2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119837587
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 24697448
3-[4-(3-methylphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 119402779
4-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120564149
1-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]piperidine-4-carboxylic acid
CID 119349672
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid (CID 23007958) is (2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid is Cc1cccc(N2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)c1.
What is the InChIKey of (2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid?
The InChIKey is YGRCSAPIIXZFPM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-12-3-2-4-13(11-12)18-7-9-19(10-8-18)15(20)6-5-14(17)16(21)22/h2-4,11,14H,5-10,17H2,1H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid?
(2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 305.38 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 23007958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).