(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid

C15H25NO7 — CID 57197105

IUPAC(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid
SMILESCC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C15H25NO7/c1-8(2)9(6-12(19)23-15(3,4)5)13(20)16-10(14(21)22)7-11(17)18/h8-10H,6-7H2,1-5H3,(H,16,20)(H,17,18)(H,21,22)/t9-,10+/m0/s1
InChIKeyJMJKUFVQYYTDOI-VHSXEESVSA-N
MW331.37 g/mol
LogP1.03
Rot. Bonds8

About (2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid

(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid (PubChem CID 57197105) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid
PubChem CID57197105
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Name(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid
SMILESCC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C15H25NO7/c1-8(2)9(6-12(19)23-15(3,4)5)13(20)16-10(14(21)22)7-11(17)18/h8-10H,6-7H2,1-5H3,(H,16,20)(H,17,18)(H,21,22)/t9-,10+/m0/s1
InChIKeyJMJKUFVQYYTDOI-VHSXEESVSA-N
XLogP1.03
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoic acid
CID 157091063
(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanedioic acid
CID 71408215
(2S)-2-(2-acetamidopropanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82812995
(2S)-4-amino-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 175931024
(2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90287426
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 175856557
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830
(2S)-2-(4-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841237
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 101090187
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 107570404
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid (CID 57197105) is (2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid is CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid?
The InChIKey is JMJKUFVQYYTDOI-VHSXEESVSA-N. The full InChI is InChI=1S/C15H25NO7/c1-8(2)9(6-12(19)23-15(3,4)5)13(20)16-10(14(21)22)7-11(17)18/h8-10H,6-7H2,1-5H3,(H,16,20)(H,17,18)(H,21,22)/t9-,10+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid?
(2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid has a molecular weight of 331.37 g/mol, XLogP of 1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 57197105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).