ethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate

C12H22N2O4 — CID 106135415

IUPACethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NCC1CCC(O)CC1
InChIInChI=1S/C12H22N2O4/c1-2-18-12(17)10(13)11(16)14-7-8-3-5-9(15)6-4-8/h8-10,15H,2-7,13H2,1H3,(H,14,16)
InChIKeyPRSSNKQHERKWMJ-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.46
Rot. Bonds5

About ethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate

ethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate (PubChem CID 106135415) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate
PubChem CID106135415
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nameethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NCC1CCC(O)CC1
InChIInChI=1S/C12H22N2O4/c1-2-18-12(17)10(13)11(16)14-7-8-3-5-9(15)6-4-8/h8-10,15H,2-7,13H2,1H3,(H,14,16)
InChIKeyPRSSNKQHERKWMJ-UHFFFAOYSA-N
XLogP-0.46
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxycyclohexyl)methyl]-2-methylbutanamide
CID 106123043
2-(aminomethyl)-N-[(4-hydroxycyclohexyl)methyl]pentanamide
CID 106135811
N-[(4-hydroxycyclohexyl)methyl]-2,3-dimethylbutanamide
CID 106121936
2-amino-N-(cyclopropylmethyl)propanamide
CID 24690233
N-[(4-hydroxycyclohexyl)methyl]-2-methyl-3-(methylamino)propanamide
CID 106135488
2-amino-N-[(3-hydroxycyclopentyl)methyl]propanamide
CID 106134063
2-amino-N-[(3-hydroxycyclopentyl)methyl]hexanamide
CID 106134012
2-amino-N-[(4-hydroxycyclohexyl)methyl]-5-methoxypentanamide
CID 106135403
(2S)-2-amino-N-[(4-ethylcyclohexyl)methyl]propanamide
CID 61149083
(2S)-2-amino-N-[(4-ethylcyclohexyl)methyl]pentanamide
CID 93389393
2-(aminomethyl)-N-[(4-hydroxycyclohexyl)methyl]-4-methylpentanamide
CID 106135774
2-amino-N-(cyclohexylmethyl)propanamide
CID 43215382

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate (CID 106135415) is ethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate is CCOC(=O)C(N)C(=O)NCC1CCC(O)CC1.
What is the InChIKey of ethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate?
The InChIKey is PRSSNKQHERKWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-2-18-12(17)10(13)11(16)14-7-8-3-5-9(15)6-4-8/h8-10,15H,2-7,13H2,1H3,(H,14,16).
What are the key properties of ethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate?
ethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate has a molecular weight of 258.32 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(4-hydroxycyclohexyl)methylamino]-3-oxopropanoate is sourced from PubChem (CID 106135415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).