(3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C15H26N2O5 — CID 66969880

IUPAC(3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC1CCCN(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H26N2O5/c1-10-6-5-7-17(13(10)20)9-11(8-12(18)19)16-14(21)22-15(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,21)(H,18,19)/t10?,11-/m0/s1
InChIKeyAHZXUVMKKCCCJI-DTIOYNMSSA-N
MW314.38 g/mol
LogP1.61
Rot. Bonds5

About (3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 66969880) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID66969880
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name(3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC1CCCN(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H26N2O5/c1-10-6-5-7-17(13(10)20)9-11(8-12(18)19)16-14(21)22-15(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,21)(H,18,19)/t10?,11-/m0/s1
InChIKeyAHZXUVMKKCCCJI-DTIOYNMSSA-N
XLogP1.61
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

1-(2-tert-Butoxycarbonylamino-acetyl)-piperidine-4-carboxylic acid
CID 664919
1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]piperidine-4-carboxylic acid
CID 2018970
3-{[1-((R)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 9980010
3-{[1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 11743323
3-{[(R)-1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44287569
3-{[(S)-1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44287570
2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid
CID 57345543
4-{[1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-butyric acid
CID 10456038
(3R,5S)-5-acetamidopiperidine-3-carboxylic acid
CID 44270778
4-Amino-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid
CID 45043169
rac-1-tert-butyl 3-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate
CID 53677987
1-(2-{[(Tert-butoxy)carbonyl]amino}ethyl)piperidine-4-carboxylic acid
CID 137945166

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 66969880) is (3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC1CCCN(C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of (3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is AHZXUVMKKCCCJI-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-10-6-5-7-17(13(10)20)9-11(8-12(18)19)16-14(21)22-15(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,21)(H,18,19)/t10?,11-/m0/s1.
What are the key properties of (3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 314.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 66969880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).