(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C14H25NO5 — CID 104982230

IUPAC(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCCC(C)CC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO5/c1-6-9(2)7-11(16)15-10(13(18)19)8-12(17)20-14(3,4)5/h9-10H,6-8H2,1-5H3,(H,15,16)(H,18,19)/t9?,10-/m0/s1
InChIKeyKICXBUWEWTUBTP-AXDSSHIGSA-N
MW287.36 g/mol
LogP1.72
Rot. Bonds7

About (2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 104982230) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID104982230
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCCC(C)CC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO5/c1-6-9(2)7-11(16)15-10(13(18)19)8-12(17)20-14(3,4)5/h9-10H,6-8H2,1-5H3,(H,15,16)(H,18,19)/t9?,10-/m0/s1
InChIKeyKICXBUWEWTUBTP-AXDSSHIGSA-N
XLogP1.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-methylpentanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931624
(2S)-2-(4-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841237
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
tert-butyl (3R)-3-methylpentanoate
CID 158245009
(2S)-2-(2-acetamidopropanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82812995
tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate
CID 104982280
(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 82813823
2-(3-methylpentanoylamino)pent-4-ynoic acid
CID 114873842
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 54311211
(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841055
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 107570404
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 82813094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 104982230) is (2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CCC(C)CC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is KICXBUWEWTUBTP-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H25NO5/c1-6-9(2)7-11(16)15-10(13(18)19)8-12(17)20-14(3,4)5/h9-10H,6-8H2,1-5H3,(H,15,16)(H,18,19)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 287.36 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 104982230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).