methyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate

C14H29N3O5 — CID 59716022

IUPACmethyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate
SMILESCOC(=O)C(N)CCN(CCCCO)CCC(N)C(=O)OC
InChIInChI=1S/C14H29N3O5/c1-21-13(19)11(15)5-8-17(7-3-4-10-18)9-6-12(16)14(20)22-2/h11-12,18H,3-10,15-16H2,1-2H3
InChIKeyHBERPYYQQHJZDW-UHFFFAOYSA-N
MW319.40 g/mol
LogP-1.16
Rot. Bonds12

About methyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate

methyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate (PubChem CID 59716022) has the molecular formula C14H29N3O5 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate
PubChem CID59716022
Molecular FormulaC14H29N3O5
Molecular Weight319.40 g/mol
Exact Mass319.21
IUPAC Namemethyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate
SMILESCOC(=O)C(N)CCN(CCCCO)CCC(N)C(=O)OC
InChIInChI=1S/C14H29N3O5/c1-21-13(19)11(15)5-8-17(7-3-4-10-18)9-6-12(16)14(20)22-2/h11-12,18H,3-10,15-16H2,1-2H3
InChIKeyHBERPYYQQHJZDW-UHFFFAOYSA-N
XLogP-1.16
TPSA128.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate with MolForge

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Related Compounds

methyl 2-amino-4-(dibutylamino)butanoate
CID 63028607
methyl (2R)-2-amino-6-hydroxyhexanoate
CID 129365766
methyl 2-amino-4-[di(propan-2-yl)amino]butanoate
CID 12833060
ethane;methyl 2,5-diaminopentanoate
CID 142442335
methyl 2-amino-4-[pentyl(propan-2-yl)amino]butanoate
CID 63055182
methyl 2-amino-4-[cyclopropylmethyl(ethyl)amino]butanoate
CID 63956082
methyl (2S)-2-aminohexanoate
CID 7018840
2-amino-4-[2-methoxyethyl(3-methoxypropyl)amino]butanamide
CID 63055708
methyl (2R)-2-amino-4-fluorobutanoate
CID 124512753
methyl 2-aminopentanoate
CID 533890
6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate
CID 138538334
methyl 2-amino-5-fluoropentanoate
CID 81106108

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate?
The IUPAC name of methyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate (CID 59716022) is methyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate.
What is the SMILES notation for methyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate?
The canonical SMILES for methyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate is COC(=O)C(N)CCN(CCCCO)CCC(N)C(=O)OC.
What is the InChIKey of methyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate?
The InChIKey is HBERPYYQQHJZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O5/c1-21-13(19)11(15)5-8-17(7-3-4-10-18)9-6-12(16)14(20)22-2/h11-12,18H,3-10,15-16H2,1-2H3.
What are the key properties of methyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate?
methyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate has a molecular weight of 319.40 g/mol, XLogP of -1.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[(3-amino-4-methoxy-4-oxobutyl)-(4-hydroxybutyl)amino]butanoate is sourced from PubChem (CID 59716022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).