(4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C14H23NO6 — CID 175996774

IUPAC(4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(C=O)CCC=O
InChIInChI=1S/C14H23NO6/c1-14(2,3)21-13(20)11(6-7-12(18)19)15-10(9-17)5-4-8-16/h8-11,15H,4-7H2,1-3H3,(H,18,19)/t10?,11-/m0/s1
InChIKeySJLQKERJNQKYAZ-DTIOYNMSSA-N
MW301.34 g/mol
LogP0.70
Rot. Bonds10

About (4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 175996774) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is (4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID175996774
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name(4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(C=O)CCC=O
InChIInChI=1S/C14H23NO6/c1-14(2,3)21-13(20)11(6-7-12(18)19)15-10(9-17)5-4-8-16/h8-11,15H,4-7H2,1-3H3,(H,18,19)/t10?,11-/m0/s1
InChIKeySJLQKERJNQKYAZ-DTIOYNMSSA-N
XLogP0.70
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 87722888
(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 155043416
(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174631288
4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704
2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid
CID 134210611
tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate
CID 166895013
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 161344823
(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
CID 58065412
(4S)-4-acetamido-5-oxopentanoic acid
CID 57465512

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 175996774) is (4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(C=O)CCC=O.
What is the InChIKey of (4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is SJLQKERJNQKYAZ-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H23NO6/c1-14(2,3)21-13(20)11(6-7-12(18)19)15-10(9-17)5-4-8-16/h8-11,15H,4-7H2,1-3H3,(H,18,19)/t10?,11-/m0/s1.
What are the key properties of (4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 301.34 g/mol, XLogP of 0.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,5-dioxopentan-2-ylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 175996774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).