2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid

C10H16N2O4 — CID 123455642

IUPAC2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid
SMILESCCCCNC1C(=O)C(=O)C1NCC(=O)O
InChIInChI=1S/C10H16N2O4/c1-2-3-4-11-7-8(10(16)9(7)15)12-5-6(13)14/h7-8,11-12H,2-5H2,1H3,(H,13,14)
InChIKeyUZAKSGXLZSMCBX-UHFFFAOYSA-N
MW228.25 g/mol
LogP-1.06
Rot. Bonds7

About 2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid

2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid (PubChem CID 123455642) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid
PubChem CID123455642
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid
SMILESCCCCNC1C(=O)C(=O)C1NCC(=O)O
InChIInChI=1S/C10H16N2O4/c1-2-3-4-11-7-8(10(16)9(7)15)12-5-6(13)14/h7-8,11-12H,2-5H2,1H3,(H,13,14)
InChIKeyUZAKSGXLZSMCBX-UHFFFAOYSA-N
XLogP-1.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(3S,4R)-4-(butylamino)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 7038712
2-(2-butylhydrazinyl)acetic acid
CID 90278440
2-[[3-(carboxymethylamino)-2,4,6-trihydroxy-5-(3-hydroxypropylamino)cyclohexyl]amino]acetic acid
CID 123917221
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(tetradecylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]acetic acid
CID 175074033
2-oxo-2-[(3S)-2-oxo-4-(2-oxopropoxy)-3-(pentylamino)azetidin-1-yl]acetic acid
CID 70584651
3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione
CID 167418954
butylcarbamic acid
CID 3026651
sodium;2-(hexadecylamino)acetic acid;hydride
CID 174739572
2-[2-[2-(hexadecylamino)ethylamino]ethylamino]acetic acid
CID 10091506
(2S,5R)-3,3-dimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70577990
2-[2-[1-(butylamino)ethenylamino]ethylamino]acetic acid
CID 126658440
(3R)-4-chloro-3-(pentylamino)azetidin-2-one
CID 70520768

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid?
The IUPAC name of 2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid (CID 123455642) is 2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid is CCCCNC1C(=O)C(=O)C1NCC(=O)O.
What is the InChIKey of 2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid?
The InChIKey is UZAKSGXLZSMCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-2-3-4-11-7-8(10(16)9(7)15)12-5-6(13)14/h7-8,11-12H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid?
2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid has a molecular weight of 228.25 g/mol, XLogP of -1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butylamino)-3,4-dioxocyclobutyl]amino]acetic acid is sourced from PubChem (CID 123455642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).