ethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate

C10H22N4O2 — CID 57189419

IUPACethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate
SMILESCCOC(=O)[C@@H](N)CC(CC)CN=C(N)N
InChIInChI=1S/C10H22N4O2/c1-3-7(6-14-10(12)13)5-8(11)9(15)16-4-2/h7-8H,3-6,11H2,1-2H3,(H4,12,13,14)/t7?,8-/m0/s1
InChIKeyPIXPRSOPDTXUCP-MQWKRIRWSA-N
MW230.31 g/mol
LogP-0.43
Rot. Bonds7

About ethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate

ethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate (PubChem CID 57189419) has the molecular formula C10H22N4O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is ethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate
PubChem CID57189419
Molecular FormulaC10H22N4O2
Molecular Weight230.31 g/mol
Exact Mass230.17
IUPAC Nameethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate
SMILESCCOC(=O)[C@@H](N)CC(CC)CN=C(N)N
InChIInChI=1S/C10H22N4O2/c1-3-7(6-14-10(12)13)5-8(11)9(15)16-4-2/h7-8H,3-6,11H2,1-2H3,(H4,12,13,14)/t7?,8-/m0/s1
InChIKeyPIXPRSOPDTXUCP-MQWKRIRWSA-N
XLogP-0.43
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate?
The IUPAC name of ethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate (CID 57189419) is ethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate.
What is the SMILES notation for ethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate?
The canonical SMILES for ethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate is CCOC(=O)[C@@H](N)CC(CC)CN=C(N)N.
What is the InChIKey of ethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate?
The InChIKey is PIXPRSOPDTXUCP-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H22N4O2/c1-3-7(6-14-10(12)13)5-8(11)9(15)16-4-2/h7-8H,3-6,11H2,1-2H3,(H4,12,13,14)/t7?,8-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate?
ethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate has a molecular weight of 230.31 g/mol, XLogP of -0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-4-[(diaminomethylideneamino)methyl]hexanoate is sourced from PubChem (CID 57189419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).