(2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid

C12H24N4O3 — CID 103928248

IUPAC(2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid
SMILESCN1CCN(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C12H24N4O3/c1-12(2,3)9(10(17)18)13-11(19)14-16-7-5-15(4)6-8-16/h9H,5-8H2,1-4H3,(H,17,18)(H2,13,14,19)/t9-/m0/s1
InChIKeyBPWRKGBGBHTLTN-VIFPVBQESA-N
MW272.35 g/mol
LogP-0.05
Rot. Bonds3

About (2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid

(2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid (PubChem CID 103928248) has the molecular formula C12H24N4O3 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid
PubChem CID103928248
Molecular FormulaC12H24N4O3
Molecular Weight272.35 g/mol
Exact Mass272.18
IUPAC Name(2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid
SMILESCN1CCN(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C12H24N4O3/c1-12(2,3)9(10(17)18)13-11(19)14-16-7-5-15(4)6-8-16/h9H,5-8H2,1-4H3,(H,17,18)(H2,13,14,19)/t9-/m0/s1
InChIKeyBPWRKGBGBHTLTN-VIFPVBQESA-N
XLogP-0.05
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
CID 83020744
(2R)-2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
CID 83020654
4-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]pentanoic acid
CID 83020487
(2R)-2-[(4-methylpiperazin-1-yl)carbamoylamino]pentanoic acid
CID 107567456
3-[(4-methylpiperazin-1-yl)carbamoylamino]pentanoic acid
CID 83019834
1-hydroxy-3-(4-methylpiperazin-1-yl)urea
CID 23526196
(2S)-2-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 83020650
3,3-dimethyl-2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid
CID 61190624
2-methyl-3-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
CID 83019681
2-[(4-methylpiperazin-1-yl)carbamoylamino]acetic acid
CID 83020661
3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61187859
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid (CID 103928248) is (2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid is CN1CCN(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of (2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid?
The InChIKey is BPWRKGBGBHTLTN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H24N4O3/c1-12(2,3)9(10(17)18)13-11(19)14-16-7-5-15(4)6-8-16/h9H,5-8H2,1-4H3,(H,17,18)(H2,13,14,19)/t9-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid?
(2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid has a molecular weight of 272.35 g/mol, XLogP of -0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-[(4-methylpiperazin-1-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 103928248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).