(3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione

C9H16N2O3 — CID 163108730

IUPAC(3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C9H16N2O3/c1-4(2)6-8(13)11-7(5(3)12)9(14)10-6/h4-7,12H,1-3H3,(H,10,14)(H,11,13)/t5-,6+,7+/m1/s1
InChIKeyFRRDNUIIZDKPFD-VQVTYTSYSA-N
MW200.24 g/mol
LogP-0.99
Rot. Bonds2

About (3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione

(3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 163108730) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione
PubChem CID163108730
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C9H16N2O3/c1-4(2)6-8(13)11-7(5(3)12)9(14)10-6/h4-7,12H,1-3H3,(H,10,14)(H,11,13)/t5-,6+,7+/m1/s1
InChIKeyFRRDNUIIZDKPFD-VQVTYTSYSA-N
XLogP-0.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Thr-Val
CID 7020902
Thr-boroLeu
CID 53362664
Valylthreonine
CID 156908028
2-[(2-Amino-3-methylbutanoyl)amino]-3-hydroxybutanoic acid
CID 4046492
Val-Thr
CID 9815826
(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate
CID 7020901
Ac-Thr-Val-Ala-Ser-Ser-NH2
CID 444172
(6R)-1-butyl-6-(1-hydroxyethyl)piperazine-2,3-dione
CID 16745891
(3S,6S)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione
CID 57396597
3-Hydroxy-2-methylamino-1-pyrrolidin-1-yl-butan-1-one
CID 118719173
Thr-Ser-Val
CID 145458200
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoic acid
CID 10640242

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione (CID 163108730) is (3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione is CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of (3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is FRRDNUIIZDKPFD-VQVTYTSYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-4(2)6-8(13)11-7(5(3)12)9(14)10-6/h4-7,12H,1-3H3,(H,10,14)(H,11,13)/t5-,6+,7+/m1/s1.
What are the key properties of (3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione?
(3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 200.24 g/mol, XLogP of -0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 163108730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).