sodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate

C9H15N2NaO3 — CID 101069143

IUPACsodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate
SMILESC=C/C([O-])=N\[C@H](CCCCN)C(=O)O.[Na+]
InChIInChI=1S/C9H16N2O3.Na/c1-2-8(12)11-7(9(13)14)5-3-4-6-10;/h2,7H,1,3-6,10H2,(H,11,12)(H,13,14);/q;+1/p-1/t7-;/m1./s1
InChIKeyDOQYOWPDIMRYAL-OGFXRTJISA-M
MW222.22 g/mol
LogP-3.48
Rot. Bonds7

About sodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate

sodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate (PubChem CID 101069143) has the molecular formula C9H15N2NaO3 and a molecular weight of 222.22 g/mol. Its IUPAC name is sodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate.

Molecular Properties

Compound Namesodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate
PubChem CID101069143
Molecular FormulaC9H15N2NaO3
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Namesodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate
SMILESC=C/C([O-])=N\[C@H](CCCCN)C(=O)O.[Na+]
InChIInChI=1S/C9H16N2O3.Na/c1-2-8(12)11-7(9(13)14)5-3-4-6-10;/h2,7H,1,3-6,10H2,(H,11,12)(H,13,14);/q;+1/p-1/t7-;/m1./s1
InChIKeyDOQYOWPDIMRYAL-OGFXRTJISA-M
XLogP-3.48
TPSA98.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-3.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(1-aminoethylideneamino)hexanoic acid
CID 18322413
(2R)-5-amino-2-(1-aminoethylideneamino)pentanoic acid
CID 87169114
buta-1,3-diene;2,6-diaminohexanoic acid
CID 167473831
sodium 2,6-diaminohexanoic acid
CID 18320454
disodium;2-(4-aminobutyl)propanedioate
CID 118386808
6-amino-2-(sulfonylamino)hexanoic acid;2-chloroacetaldehyde
CID 174916065
calcium;(2S)-2,6-diaminohexanoic acid;carbonate
CID 162223236
2-(11-aminoundecyl)propanedioic acid
CID 87187189
2-(7-aminoheptyl)propanedioic acid
CID 90276909
sodium;2,6-diaminohexanoic acid;chloride
CID 175575487
2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid
CID 141447333
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004

Frequently Asked Questions

What is the IUPAC name of sodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate?
The IUPAC name of sodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate (CID 101069143) is sodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate.
What is the SMILES notation for sodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate?
The canonical SMILES for sodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate is C=C/C([O-])=N\[C@H](CCCCN)C(=O)O.[Na+].
What is the InChIKey of sodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate?
The InChIKey is DOQYOWPDIMRYAL-OGFXRTJISA-M. The full InChI is InChI=1S/C9H16N2O3.Na/c1-2-8(12)11-7(9(13)14)5-3-4-6-10;/h2,7H,1,3-6,10H2,(H,11,12)(H,13,14);/q;+1/p-1/t7-;/m1./s1.
What are the key properties of sodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate?
sodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate has a molecular weight of 222.22 g/mol, XLogP of -3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(1R)-5-amino-1-carboxypentyl]prop-2-enimidate is sourced from PubChem (CID 101069143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).