(2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid

C14H27N3O3 — CID 63614221

IUPAC(2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1CCN(C)C(C)(C)C1)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-6-10(2)11(12(18)19)15-13(20)17-8-7-16(5)14(3,4)9-17/h10-11H,6-9H2,1-5H3,(H,15,20)(H,18,19)/t10-,11-/m0/s1
InChIKeyYDUUOJBYLIGTCX-QWRGUYRKSA-N
MW285.39 g/mol
LogP1.22
Rot. Bonds4

About (2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid

(2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid (PubChem CID 63614221) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid
PubChem CID63614221
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name(2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1CCN(C)C(C)(C)C1)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-6-10(2)11(12(18)19)15-13(20)17-8-7-16(5)14(3,4)9-17/h10-11H,6-9H2,1-5H3,(H,15,20)(H,18,19)/t10-,11-/m0/s1
InChIKeyYDUUOJBYLIGTCX-QWRGUYRKSA-N
XLogP1.22
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid (CID 63614221) is (2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)N1CCN(C)C(C)(C)C1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid?
The InChIKey is YDUUOJBYLIGTCX-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-6-10(2)11(12(18)19)15-13(20)17-8-7-16(5)14(3,4)9-17/h10-11H,6-9H2,1-5H3,(H,15,20)(H,18,19)/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid?
(2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid has a molecular weight of 285.39 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 63614221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).