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

C13H26N4O3 — CID 63898251

IUPAC(2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCC1CN(C)CCN1C)C(=O)O
InChIInChI=1S/C13H26N4O3/c1-9(2)11(12(18)19)15-13(20)14-7-10-8-16(3)5-6-17(10)4/h9-11H,5-8H2,1-4H3,(H,18,19)(H2,14,15,20)/t10?,11-/m0/s1
InChIKeyDYVYPIDHUPSLOW-DTIOYNMSSA-N
MW286.38 g/mol
LogP-0.36
Rot. Bonds5

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

(2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 63898251) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is (2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
PubChem CID63898251
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Name(2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCC1CN(C)CCN1C)C(=O)O
InChIInChI=1S/C13H26N4O3/c1-9(2)11(12(18)19)15-13(20)14-7-10-8-16(3)5-6-17(10)4/h9-11H,5-8H2,1-4H3,(H,18,19)(H2,14,15,20)/t10?,11-/m0/s1
InChIKeyDYVYPIDHUPSLOW-DTIOYNMSSA-N
XLogP-0.36
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65226816
3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid
CID 63896213
4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63896582
2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid
CID 63896583
(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910338
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-hydroxy-2,3-dimethylbutanamide
CID 154789742
1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea
CID 95622136
1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 96518734
ethyl 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]acetate
CID 63896961
5-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylpentanamide
CID 82688861
4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002437
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(methylamino)acetamide
CID 63898995

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid (CID 63898251) is (2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)NCC1CN(C)CCN1C)C(=O)O.
What is the InChIKey of (2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is DYVYPIDHUPSLOW-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H26N4O3/c1-9(2)11(12(18)19)15-13(20)14-7-10-8-16(3)5-6-17(10)4/h9-11H,5-8H2,1-4H3,(H,18,19)(H2,14,15,20)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 286.38 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 63898251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).