(2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid

C11H22N4O4 — CID 104965957

IUPAC(2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCN1CCNCC1)C(=O)O
InChIInChI=1S/C11H22N4O4/c1-8(16)9(10(17)18)14-11(19)13-4-7-15-5-2-12-3-6-15/h8-9,12,16H,2-7H2,1H3,(H,17,18)(H2,13,14,19)/t8-,9+/m1/s1
InChIKeyPLPRBXWKXTZIMS-BDAKNGLRSA-N
MW274.32 g/mol
LogP-1.98
Rot. Bonds6

About (2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid (PubChem CID 104965957) has the molecular formula C11H22N4O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
PubChem CID104965957
Molecular FormulaC11H22N4O4
Molecular Weight274.32 g/mol
Exact Mass274.16
IUPAC Name(2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCN1CCNCC1)C(=O)O
InChIInChI=1S/C11H22N4O4/c1-8(16)9(10(17)18)14-11(19)13-4-7-15-5-2-12-3-6-15/h8-9,12,16H,2-7H2,1H3,(H,17,18)(H2,13,14,19)/t8-,9+/m1/s1
InChIKeyPLPRBXWKXTZIMS-BDAKNGLRSA-N
XLogP-1.98
TPSA113.93 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-1.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid
CID 61408451
2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 80540814
3-hydroxy-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]butanoic acid
CID 61408614
3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)propanoic acid
CID 61408498
3-methoxy-2-(2-piperazin-1-ylethylcarbamoylamino)propanoic acid
CID 81086134
2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61202444
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
2-methoxy-N-(2-piperazin-1-ylethyl)propanamide
CID 115736805
3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227727
3-methyl-N-(2-piperazin-1-ylethyl)butanamide;hydrochloride
CID 119447149
4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 61408408
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173928

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid (CID 104965957) is (2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid is C[C@@H](O)[C@H](NC(=O)NCCN1CCNCC1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid?
The InChIKey is PLPRBXWKXTZIMS-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H22N4O4/c1-8(16)9(10(17)18)14-11(19)13-4-7-15-5-2-12-3-6-15/h8-9,12,16H,2-7H2,1H3,(H,17,18)(H2,13,14,19)/t8-,9+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid has a molecular weight of 274.32 g/mol, XLogP of -1.98, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104965957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).