(3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid

C15H26N4O5 — CID 70354311

IUPAC(3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NC(=O)N1CCCCC1
InChIInChI=1S/C15H26N4O5/c1-9(2)12(17-13(22)10(16)8-11(20)21)14(23)18-15(24)19-6-4-3-5-7-19/h9-10,12H,3-8,16H2,1-2H3,(H,17,22)(H,20,21)(H,18,23,24)/t10-,12-/m0/s1
InChIKeyAXEBUTMHWVFVCJ-JQWIXIFHSA-N
MW342.40 g/mol
LogP-0.35
Rot. Bonds6

About (3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 70354311) has the molecular formula C15H26N4O5 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid
PubChem CID70354311
Molecular FormulaC15H26N4O5
Molecular Weight342.40 g/mol
Exact Mass342.19
IUPAC Name(3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NC(=O)N1CCCCC1
InChIInChI=1S/C15H26N4O5/c1-9(2)12(17-13(22)10(16)8-11(20)21)14(23)18-15(24)19-6-4-3-5-7-19/h9-10,12H,3-8,16H2,1-2H3,(H,17,22)(H,20,21)(H,18,23,24)/t10-,12-/m0/s1
InChIKeyAXEBUTMHWVFVCJ-JQWIXIFHSA-N
XLogP-0.35
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid (CID 70354311) is (3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NC(=O)N1CCCCC1.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is AXEBUTMHWVFVCJ-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H26N4O5/c1-9(2)12(17-13(22)10(16)8-11(20)21)14(23)18-15(24)19-6-4-3-5-7-19/h9-10,12H,3-8,16H2,1-2H3,(H,17,22)(H,20,21)(H,18,23,24)/t10-,12-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 342.40 g/mol, XLogP of -0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70354311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).