2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C16H29NO6 — CID 174686960

IUPAC2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCCCCCN(C(=O)OC)C(CCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H29NO6/c1-6-7-8-11-17(15(21)22-5)12(14(19)20)9-10-13(18)23-16(2,3)4/h12H,6-11H2,1-5H3,(H,19,20)
InChIKeyJGGMYFUUOLZLLD-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.82
Rot. Bonds9

About 2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 174686960) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID174686960
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Name2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCCCCCN(C(=O)OC)C(CCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H29NO6/c1-6-7-8-11-17(15(21)22-5)12(14(19)20)9-10-13(18)23-16(2,3)4/h12H,6-11H2,1-5H3,(H,19,20)
InChIKeyJGGMYFUUOLZLLD-UHFFFAOYSA-N
XLogP2.82
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 10936520
tert-butyl octacosanoate
CID 174872722
tert-butyl (4S)-4-hydroxyoctanoate
CID 102278482
tert-butyl octanoate;oxalic acid
CID 175523196
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl dodecanoate;hydrate
CID 159574999
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid
CID 87312791
2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid
CID 4712515
(2R)-5-[(2-methylpropan-2-yl)oxy]-2-[[methyl(propyl)carbamoyl]amino]-5-oxopentanoic acid
CID 106931728
(2R)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 86635226

Frequently Asked Questions

What is the IUPAC name of 2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of 2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 174686960) is 2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CCCCCN(C(=O)OC)C(CCC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is JGGMYFUUOLZLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6/c1-6-7-8-11-17(15(21)22-5)12(14(19)20)9-10-13(18)23-16(2,3)4/h12H,6-11H2,1-5H3,(H,19,20).
What are the key properties of 2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 174686960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).