2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid

C13H20N2O6 — CID 70584651

IUPAC2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid
SMILESCCCCCN[C@@H]1C(=O)N(C(=O)C(=O)O)C1OCC(C)=O
InChIInChI=1S/C13H20N2O6/c1-3-4-5-6-14-9-10(17)15(11(18)13(19)20)12(9)21-7-8(2)16/h9,12,14H,3-7H2,1-2H3,(H,19,20)/t9-,12?/m1/s1
InChIKeyCVPAXCOUIPEDOE-PKEIRNPWSA-N
MW300.31 g/mol
LogP-0.48
Rot. Bonds8

About 2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid

2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid (PubChem CID 70584651) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid
PubChem CID70584651
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid
SMILESCCCCCN[C@@H]1C(=O)N(C(=O)C(=O)O)C1OCC(C)=O
InChIInChI=1S/C13H20N2O6/c1-3-4-5-6-14-9-10(17)15(11(18)13(19)20)12(9)21-7-8(2)16/h9,12,14H,3-7H2,1-2H3,(H,19,20)/t9-,12?/m1/s1
InChIKeyCVPAXCOUIPEDOE-PKEIRNPWSA-N
XLogP-0.48
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
CID 88776540
2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid
CID 123455642
(2S,5R)-3,3-dimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70577990
(6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67897661
(6R,7S)-3-methyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70516741
(6S,7S)-3-(acetyloxymethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70484840
N-dodecyl-2-(1-hexyl-2-oxopiperidin-3-yl)oxyacetamide
CID 166165546
(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
CID 14669715
1-[4-(hexylamino)piperidin-1-yl]ethanone
CID 43222793
2-(pentylamino)cyclopropane-1-carboxylic acid
CID 117027619
carbonic acid;N-hexylhexan-1-amine
CID 174995198
(3S)-4-chloro-3-(pentylamino)azetidin-2-one
CID 70572889

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid?
The IUPAC name of 2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid (CID 70584651) is 2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid.
What is the SMILES notation for 2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid?
The canonical SMILES for 2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid is CCCCCN[C@@H]1C(=O)N(C(=O)C(=O)O)C1OCC(C)=O.
What is the InChIKey of 2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid?
The InChIKey is CVPAXCOUIPEDOE-PKEIRNPWSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-3-4-5-6-14-9-10(17)15(11(18)13(19)20)12(9)21-7-8(2)16/h9,12,14H,3-7H2,1-2H3,(H,19,20)/t9-,12?/m1/s1.
What are the key properties of 2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid?
2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid has a molecular weight of 300.31 g/mol, XLogP of -0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid is sourced from PubChem (CID 70584651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).