methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate

C14H25N3O4 — CID 92508435

IUPACmethyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)N1CCN(C(C)=O)CC1)C(=O)OC
InChIInChI=1S/C14H25N3O4/c1-5-10(2)12(13(19)21-4)15-14(20)17-8-6-16(7-9-17)11(3)18/h10,12H,5-9H2,1-4H3,(H,15,20)/t10-,12+/m0/s1
InChIKeyDIGPYDQYTVSQJD-CMPLNLGQSA-N
MW299.37 g/mol
LogP0.45
Rot. Bonds4

About methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate

methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate (PubChem CID 92508435) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate
PubChem CID92508435
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Namemethyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)N1CCN(C(C)=O)CC1)C(=O)OC
InChIInChI=1S/C14H25N3O4/c1-5-10(2)12(13(19)21-4)15-14(20)17-8-6-16(7-9-17)11(3)18/h10,12H,5-9H2,1-4H3,(H,15,20)/t10-,12+/m0/s1
InChIKeyDIGPYDQYTVSQJD-CMPLNLGQSA-N
XLogP0.45
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 2012778
methyl (2S,3R)-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-3-methylpentanoate
CID 946677
(2R,3S)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoic acid
CID 51420775
methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate
CID 7646734
methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
CID 51824958
(2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate
CID 6956443
methyl 2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoate
CID 61146510
methyl (2R,3R)-2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 51819746
methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate
CID 40576416
methyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 42108624
3-methyl-2-(piperazine-1-carbonylamino)pentanoic acid
CID 61405662
(2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 61402964

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate?
The IUPAC name of methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate (CID 92508435) is methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate?
The canonical SMILES for methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate is CC[C@H](C)[C@@H](NC(=O)N1CCN(C(C)=O)CC1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate?
The InChIKey is DIGPYDQYTVSQJD-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-5-10(2)12(13(19)21-4)15-14(20)17-8-6-16(7-9-17)11(3)18/h10,12H,5-9H2,1-4H3,(H,15,20)/t10-,12+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate?
methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate has a molecular weight of 299.37 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate is sourced from PubChem (CID 92508435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).