4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid

C13H26N4O4 — CID 66002437

IUPAC4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCN1CCN(C)C(CNC(=O)NCC(C)(O)CC(=O)O)C1
InChIInChI=1S/C13H26N4O4/c1-13(21,6-11(18)19)9-15-12(20)14-7-10-8-16(2)4-5-17(10)3/h10,21H,4-9H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyKYBLKLBVPAFZMX-UHFFFAOYSA-N
MW302.38 g/mol
LogP-1.24
Rot. Bonds6

About 4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid

4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66002437) has the molecular formula C13H26N4O4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66002437
Molecular FormulaC13H26N4O4
Molecular Weight302.38 g/mol
Exact Mass302.20
IUPAC Name4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCN1CCN(C)C(CNC(=O)NCC(C)(O)CC(=O)O)C1
InChIInChI=1S/C13H26N4O4/c1-13(21,6-11(18)19)9-15-12(20)14-7-10-8-16(2)4-5-17(10)3/h10,21H,4-9H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyKYBLKLBVPAFZMX-UHFFFAOYSA-N
XLogP-1.24
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]acetate
CID 63896961
3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid
CID 63896213
4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000815
2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65226816
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-hydroxy-2,3-dimethylbutanamide
CID 154789742
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[(1-ethylcyclopropyl)methyl]urea
CID 71976500
(2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
CID 63898251
4-[(4-ethylmorpholin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 114400938
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(ethylamino)-2-methylpropanamide
CID 63898421
2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide
CID 79811012
2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-ethylamino]-2-methylpropanoic acid
CID 63897494
3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 80612988

Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid (CID 66002437) is 4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid is CN1CCN(C)C(CNC(=O)NCC(C)(O)CC(=O)O)C1.
What is the InChIKey of 4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is KYBLKLBVPAFZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O4/c1-13(21,6-11(18)19)9-15-12(20)14-7-10-8-16(2)4-5-17(10)3/h10,21H,4-9H2,1-3H3,(H,18,19)(H2,14,15,20).
What are the key properties of 4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 302.38 g/mol, XLogP of -1.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66002437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).