(2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid

C16H26N2O6 — CID 154946310

IUPAC(2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N[C@@H](CCC(=O)C1CCC1)C(=O)O)C(=O)O
InChIInChI=1S/C16H26N2O6/c1-9(2)8-12(15(22)23)18-16(24)17-11(14(20)21)6-7-13(19)10-4-3-5-10/h9-12H,3-8H2,1-2H3,(H,20,21)(H,22,23)(H2,17,18,24)/t11-,12-/m0/s1
InChIKeyCKFAOVYOJJCIJJ-RYUDHWBXSA-N
MW342.39 g/mol
LogP1.39
Rot. Bonds10

About (2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 154946310) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID154946310
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name(2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N[C@@H](CCC(=O)C1CCC1)C(=O)O)C(=O)O
InChIInChI=1S/C16H26N2O6/c1-9(2)8-12(15(22)23)18-16(24)17-11(14(20)21)6-7-13(19)10-4-3-5-10/h9-12H,3-8H2,1-2H3,(H,20,21)(H,22,23)(H2,17,18,24)/t11-,12-/m0/s1
InChIKeyCKFAOVYOJJCIJJ-RYUDHWBXSA-N
XLogP1.39
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
(2R)-2-(cyclobutylcarbamoylamino)-4-methylpentanoic acid
CID 62413842
2-(cyclobutylcarbamoylamino)-4-methylpentanoic acid
CID 62414420
4-methyl-2-[(2-methylcyclopentyl)carbamoylamino]pentanoic acid
CID 55172631
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 122126117
(2S)-4-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 61475849
5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487677
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2R)-2-(1-cyclohexylpropylcarbamoylamino)-4-methylpentanoic acid
CID 78989662
2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 63045913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid (CID 154946310) is (2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N[C@@H](CCC(=O)C1CCC1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is CKFAOVYOJJCIJJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-9(2)8-12(15(22)23)18-16(24)17-11(14(20)21)6-7-13(19)10-4-3-5-10/h9-12H,3-8H2,1-2H3,(H,20,21)(H,22,23)(H2,17,18,24)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 342.39 g/mol, XLogP of 1.39, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-4-cyclobutyl-4-oxobutyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 154946310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).