4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid

C15H27N3O5 — CID 141217962

IUPAC4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)CCC[C@H](N)C(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C15H27N3O5/c1-15(2,3)23-12(19)6-4-5-11(16)13(20)17-7-9-18(10-8-17)14(21)22/h11H,4-10,16H2,1-3H3,(H,21,22)/t11-/m0/s1
InChIKeyRQAJFFOHNSPFKM-NSHDSACASA-N
MW329.40 g/mol
LogP0.65
Rot. Bonds5

About 4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid

4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid (PubChem CID 141217962) has the molecular formula C15H27N3O5 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid
PubChem CID141217962
Molecular FormulaC15H27N3O5
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Name4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)CCC[C@H](N)C(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C15H27N3O5/c1-15(2,3)23-12(19)6-4-5-11(16)13(20)17-7-9-18(10-8-17)14(21)22/h11H,4-10,16H2,1-3H3,(H,21,22)/t11-/m0/s1
InChIKeyRQAJFFOHNSPFKM-NSHDSACASA-N
XLogP0.65
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate
CID 66854395
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
ethyl 4-[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-ethylpiperazine-1-carboxylate
CID 66651561
ditert-butyl pentanedioate
CID 3016405
ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 70793923
tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine
CID 143593402
tert-butyl pentanoate;hydrazine
CID 174371267
1-(4-acetylpiperazin-1-yl)-2-amino-5-methoxypentan-1-one
CID 81082869
2-amino-1-[4-(2-methylpropanoyl)piperazin-1-yl]hexan-1-one
CID 54870104
2-amino-5-methoxy-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 81081223
tert-butyl (4R)-4-aminopentanoate
CID 58781983

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid (CID 141217962) is 4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)CCC[C@H](N)C(=O)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid?
The InChIKey is RQAJFFOHNSPFKM-NSHDSACASA-N. The full InChI is InChI=1S/C15H27N3O5/c1-15(2,3)23-12(19)6-4-5-11(16)13(20)17-7-9-18(10-8-17)14(21)22/h11H,4-10,16H2,1-3H3,(H,21,22)/t11-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid?
4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid has a molecular weight of 329.40 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 4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 141217962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).