(2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid

C11H21N3O3 — CID 54491093

IUPAC(2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)O
InChIInChI=1S/C11H21N3O3/c1-8(2)7-9(10(15)16)13-11(17)14-5-3-12-4-6-14/h8-9,12H,3-7H2,1-2H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeyXVTYFZZXCAGJEB-VIFPVBQESA-N
MW243.31 g/mol
LogP0.10
Rot. Bonds4

About (2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid

(2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid (PubChem CID 54491093) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is (2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid
PubChem CID54491093
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name(2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)O
InChIInChI=1S/C11H21N3O3/c1-8(2)7-9(10(15)16)13-11(17)14-5-3-12-4-6-14/h8-9,12H,3-7H2,1-2H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeyXVTYFZZXCAGJEB-VIFPVBQESA-N
XLogP0.10
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid (CID 54491093) is (2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid is CC(C)C[C@H](NC(=O)N1CCNCC1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid?
The InChIKey is XVTYFZZXCAGJEB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21N3O3/c1-8(2)7-9(10(15)16)13-11(17)14-5-3-12-4-6-14/h8-9,12H,3-7H2,1-2H3,(H,13,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid?
(2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid has a molecular weight of 243.31 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(piperazine-1-carbonylamino)pentanoic acid is sourced from PubChem (CID 54491093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).