(2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid

C14H27N3O3 — CID 107146916

IUPAC(2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(C)(C)N1CCNCC1)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-4-5-6-11(12(18)19)16-13(20)14(2,3)17-9-7-15-8-10-17/h11,15H,4-10H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyWNBAARWQVFIACT-NSHDSACASA-N
MW285.39 g/mol
LogP0.43
Rot. Bonds7

About (2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid

(2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid (PubChem CID 107146916) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid
PubChem CID107146916
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name(2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(C)(C)N1CCNCC1)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-4-5-6-11(12(18)19)16-13(20)14(2,3)17-9-7-15-8-10-17/h11,15H,4-10H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyWNBAARWQVFIACT-NSHDSACASA-N
XLogP0.43
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]pentanoic acid
CID 80548885
N-ethyl-2-methyl-2-piperazin-1-ylpropanamide
CID 80548345
N-hexyl-2-methyl-2-piperazin-1-ylpropanamide
CID 80548728
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]hexanoic acid
CID 107146867
N-(1-hydroxy-4-methylpentan-3-yl)-2-methyl-2-piperazin-1-ylpropanamide
CID 103810737
2-(piperidine-4-carbonylamino)hexanoic acid
CID 61160247
2-methyl-2-piperazin-1-yl-N-propylpropanamide
CID 80548473
N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-2-piperazin-1-ylpropanamide
CID 80551216
N-(2,2-dimethylheptyl)-2-methyl-2-piperazin-1-ylpropanamide
CID 80550578
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2R)-2-[(2-piperazin-1-ylacetyl)amino]pentanoic acid
CID 103869909
2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid
CID 3548401

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid (CID 107146916) is (2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid is CCCC[C@H](NC(=O)C(C)(C)N1CCNCC1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid?
The InChIKey is WNBAARWQVFIACT-NSHDSACASA-N. The full InChI is InChI=1S/C14H27N3O3/c1-4-5-6-11(12(18)19)16-13(20)14(2,3)17-9-7-15-8-10-17/h11,15H,4-10H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid?
(2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid has a molecular weight of 285.39 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid is sourced from PubChem (CID 107146916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).