(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one

C14H29N3O — CID 61430696

IUPAC(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one
SMILESCCC(C)[C@H](N)C(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C14H29N3O/c1-6-11(2)12(15)13(18)16-7-9-17(10-8-16)14(3,4)5/h11-12H,6-10,15H2,1-5H3/t11?,12-/m0/s1
InChIKeyZMRVIZKMXDCUJR-KIYNQFGBSA-N
MW255.41 g/mol
LogP1.30
Rot. Bonds3

About (2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one

(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one (PubChem CID 61430696) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one
PubChem CID61430696
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one
SMILESCCC(C)[C@H](N)C(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C14H29N3O/c1-6-11(2)12(15)13(18)16-7-9-17(10-8-16)14(3,4)5/h11-12H,6-10,15H2,1-5H3/t11?,12-/m0/s1
InChIKeyZMRVIZKMXDCUJR-KIYNQFGBSA-N
XLogP1.30
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one
CID 61430985
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
ethyl 4-(2-amino-3-methylpentanoyl)piperazine-1-carboxylate
CID 61041155
2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 119738906
1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride
CID 119399357
2-amino-1-(4-cyclopropylpiperazin-1-yl)-3-methylpentan-1-one
CID 54874275
2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid
CID 61173409
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810273
(2S,3S)-2-amino-1-(4-ethyl-4-methylpiperidin-1-yl)-3-methylpentan-1-one
CID 63160102
2-amino-N-(1-tert-butylpiperidin-4-yl)-3-methylpentanamide
CID 54863095
2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-3-methylpentan-1-one
CID 62931087
2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 61419316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one (CID 61430696) is (2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one is CCC(C)[C@H](N)C(=O)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of (2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one?
The InChIKey is ZMRVIZKMXDCUJR-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H29N3O/c1-6-11(2)12(15)13(18)16-7-9-17(10-8-16)14(3,4)5/h11-12H,6-10,15H2,1-5H3/t11?,12-/m0/s1.
What are the key properties of (2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one?
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one has a molecular weight of 255.41 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one is sourced from PubChem (CID 61430696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).