(2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C15H28N2O5 — CID 88654234

IUPAC(2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCOC(=O)C(C)N[C@@H](CC(C)C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C15H28N2O5/c1-8(2)7-11(16-10(5)15(21)22-6)13(18)17-12(9(3)4)14(19)20/h8-12,16H,7H2,1-6H3,(H,17,18)(H,19,20)/t10?,11-,12?/m0/s1
InChIKeyFDIABLDHNAFWDY-CXQJBGSLSA-N
MW316.40 g/mol
LogP0.78
Rot. Bonds9

About (2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 88654234) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID88654234
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Name(2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCOC(=O)C(C)N[C@@H](CC(C)C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C15H28N2O5/c1-8(2)7-11(16-10(5)15(21)22-6)13(18)17-12(9(3)4)14(19)20/h8-12,16H,7H2,1-6H3,(H,17,18)(H,19,20)/t10?,11-,12?/m0/s1
InChIKeyFDIABLDHNAFWDY-CXQJBGSLSA-N
XLogP0.78
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 22702670
2-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
CID 10390668
(2S)-3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoic acid
CID 90070574
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 145458126
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18302149
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10234629
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18238748
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18236862
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 145454808
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 134738209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 88654234) is (2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is COC(=O)C(C)N[C@@H](CC(C)C)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is FDIABLDHNAFWDY-CXQJBGSLSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-8(2)7-11(16-10(5)15(21)22-6)13(18)17-12(9(3)4)14(19)20/h8-12,16H,7H2,1-6H3,(H,17,18)(H,19,20)/t10?,11-,12?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 316.40 g/mol, XLogP of 0.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 88654234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).