butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate

C8H14N2O5 — CID 175015726

IUPACbutyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate
SMILESCCCCOC(=O)C(O)(C(N)=O)C(N)=O
InChIInChI=1S/C8H14N2O5/c1-2-3-4-15-7(13)8(14,5(9)11)6(10)12/h14H,2-4H2,1H3,(H2,9,11)(H2,10,12)
InChIKeyMBTVPXAMGSYGDD-UHFFFAOYSA-N
MW218.21 g/mol
LogP-1.97
Rot. Bonds6

About butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate

butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate (PubChem CID 175015726) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate.

Molecular Properties

Compound Namebutyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate
PubChem CID175015726
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Namebutyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate
SMILESCCCCOC(=O)C(O)(C(N)=O)C(N)=O
InChIInChI=1S/C8H14N2O5/c1-2-3-4-15-7(13)8(14,5(9)11)6(10)12/h14H,2-4H2,1H3,(H2,9,11)(H2,10,12)
InChIKeyMBTVPXAMGSYGDD-UHFFFAOYSA-N
XLogP-1.97
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
butyl 2-formyl-2-hydroxy-3-oxopropanoate
CID 141213420
butyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172031
butyl 2-iodo-2-methylpropanoate
CID 87865989
butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 11117391
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
pentyl 2-bromo-2-hydroxypropanoate
CID 175587933
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
butyl carbamate;phosphane
CID 174948771

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate?
The IUPAC name of butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate (CID 175015726) is butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate.
What is the SMILES notation for butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate?
The canonical SMILES for butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate is CCCCOC(=O)C(O)(C(N)=O)C(N)=O.
What is the InChIKey of butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate?
The InChIKey is MBTVPXAMGSYGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-2-3-4-15-7(13)8(14,5(9)11)6(10)12/h14H,2-4H2,1H3,(H2,9,11)(H2,10,12).
What are the key properties of butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate?
butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate has a molecular weight of 218.21 g/mol, XLogP of -1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate is sourced from PubChem (CID 175015726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).