(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid

C12H21N3O5 — CID 107825523

IUPAC(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H21N3O5/c1-14-5-7-15(8-6-14)12(19)13-9(11(17)18)3-4-10(16)20-2/h9H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t9-/m0/s1
InChIKeyPZLXABIKDKLFCP-VIFPVBQESA-N
MW287.32 g/mol
LogP-0.65
Rot. Bonds5

About (2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid

(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 107825523) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
PubChem CID107825523
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H21N3O5/c1-14-5-7-15(8-6-14)12(19)13-9(11(17)18)3-4-10(16)20-2/h9H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t9-/m0/s1
InChIKeyPZLXABIKDKLFCP-VIFPVBQESA-N
XLogP-0.65
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 107825972
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
CID 107565857
5-methoxy-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 82787410
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid
CID 61193503
(2R)-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107826001
(2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107826487
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
3-hydroxy-2-[[4-(3-methoxy-3-oxopropyl)piperazine-1-carbonyl]amino]propanoic acid
CID 115535319
(2R)-2-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107828378
(2R)-5-methoxy-2-[(3-methoxypyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107829496
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61193295
(2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
CID 107827626

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid (CID 107825523) is (2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)N1CCN(C)CC1)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is PZLXABIKDKLFCP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3O5/c1-14-5-7-15(8-6-14)12(19)13-9(11(17)18)3-4-10(16)20-2/h9H,3-8H2,1-2H3,(H,13,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid?
(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 287.32 g/mol, XLogP of -0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 107825523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).