ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate

C11H22N2O3 — CID 106328522

IUPACethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NC(C)(CC)CC
InChIInChI=1S/C11H22N2O3/c1-5-11(4,6-2)13-9(14)8(12)10(15)16-7-3/h8H,5-7,12H2,1-4H3,(H,13,14)
InChIKeyXXKRKJUVJWSUHR-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.57
Rot. Bonds6

About ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate

ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate (PubChem CID 106328522) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate
PubChem CID106328522
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Nameethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NC(C)(CC)CC
InChIInChI=1S/C11H22N2O3/c1-5-11(4,6-2)13-9(14)8(12)10(15)16-7-3/h8H,5-7,12H2,1-4H3,(H,13,14)
InChIKeyXXKRKJUVJWSUHR-UHFFFAOYSA-N
XLogP0.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(3-methylpentan-3-yl)pentanamide
CID 106328652
2-amino-N-(3-methylpentan-3-yl)butanamide
CID 103796916
2-amino-N-(3-methylpentan-3-yl)pentanamide;hydrochloride
CID 119324973
(2S)-2-amino-3-methyl-N-(3-methylpentan-3-yl)butanamide
CID 106328618
2-amino-3-methoxy-N-(3-methylpentan-3-yl)propanamide
CID 106328510
3-amino-2-methyl-N-(3-methylpentan-3-yl)propanamide
CID 106328381
ethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate
CID 114167338
2-bromo-N-(3-methylpentan-3-yl)butanamide
CID 106328360
4-amino-2-methyl-N-(3-methylpentan-3-yl)butanamide
CID 106328547
ethyl 2-amino-3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-3-oxopropanoate
CID 106148353
ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate
CID 106176979
(2S)-2-amino-N-(1-hydroxy-2-methylbutan-2-yl)-3-methylbutanamide
CID 64549101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate (CID 106328522) is ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate is CCOC(=O)C(N)C(=O)NC(C)(CC)CC.
What is the InChIKey of ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate?
The InChIKey is XXKRKJUVJWSUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-5-11(4,6-2)13-9(14)8(12)10(15)16-7-3/h8H,5-7,12H2,1-4H3,(H,13,14).
What are the key properties of ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate?
ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate has a molecular weight of 230.31 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate is sourced from PubChem (CID 106328522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).