sodium (3S,4S)-4-amino-3-hydroxyheptanoic acid

C7H14NNaO3 — CID 175692011

IUPACsodium (3S,4S)-4-amino-3-hydroxyheptanoic acid
SMILESC[CH-]C[C@H](N)[C@@H](O)CC(=O)O.[Na+]
InChIInChI=1S/C7H14NO3.Na/c1-2-3-5(8)6(9)4-7(10)11;/h2,5-6,9H,3-4,8H2,1H3,(H,10,11);/q-1;+1/t5-,6-;/m0./s1
InChIKeyJJXABZDKAAGWCK-GEMLJDPKSA-N
MW183.18 g/mol
LogP-3.23
Rot. Bonds5

About sodium (3S,4S)-4-amino-3-hydroxyheptanoic acid

sodium (3S,4S)-4-amino-3-hydroxyheptanoic acid (PubChem CID 175692011) has the molecular formula C7H14NNaO3 and a molecular weight of 183.18 g/mol. Its IUPAC name is sodium (3S,4S)-4-amino-3-hydroxyheptanoic acid.

Molecular Properties

Compound Namesodium (3S,4S)-4-amino-3-hydroxyheptanoic acid
PubChem CID175692011
Molecular FormulaC7H14NNaO3
Molecular Weight183.18 g/mol
Exact Mass183.09
IUPAC Namesodium (3S,4S)-4-amino-3-hydroxyheptanoic acid
SMILESC[CH-]C[C@H](N)[C@@H](O)CC(=O)O.[Na+]
InChIInChI=1S/C7H14NO3.Na/c1-2-3-5(8)6(9)4-7(10)11;/h2,5-6,9H,3-4,8H2,1H3,(H,10,11);/q-1;+1/t5-,6-;/m0./s1
InChIKeyJJXABZDKAAGWCK-GEMLJDPKSA-N
XLogP-3.23
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 5-3.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
CID 157049939
(3S,4S)-4-amino-3-hydroxyheptanoic acid
CID 14753776
sodium;3,4-diaminopentanoic acid;hydride;iron
CID 173404535
azane;3,4-diaminopentanoic acid
CID 173404371
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate
CID 87203953
3,6-diamino-5-hydroxyheptanoic acid
CID 22042009
3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
CID 88655903
(3S)-3-aminobutanoic acid;hydrochloride
CID 2761505
sodium;hydride;(3S)-3-hydroxybutanoic acid
CID 173289884
ethanol;3,4,5-trihydroxypentanoic acid
CID 87968346
3-amino-4,4-dimethylpentanoic acid;hydrochloride
CID 89306426
(3S)-3-amino-4-ethylhexanoic acid
CID 738112

Frequently Asked Questions

What is the IUPAC name of sodium (3S,4S)-4-amino-3-hydroxyheptanoic acid?
The IUPAC name of sodium (3S,4S)-4-amino-3-hydroxyheptanoic acid (CID 175692011) is sodium (3S,4S)-4-amino-3-hydroxyheptanoic acid.
What is the SMILES notation for sodium (3S,4S)-4-amino-3-hydroxyheptanoic acid?
The canonical SMILES for sodium (3S,4S)-4-amino-3-hydroxyheptanoic acid is C[CH-]C[C@H](N)[C@@H](O)CC(=O)O.[Na+].
What is the InChIKey of sodium (3S,4S)-4-amino-3-hydroxyheptanoic acid?
The InChIKey is JJXABZDKAAGWCK-GEMLJDPKSA-N. The full InChI is InChI=1S/C7H14NO3.Na/c1-2-3-5(8)6(9)4-7(10)11;/h2,5-6,9H,3-4,8H2,1H3,(H,10,11);/q-1;+1/t5-,6-;/m0./s1.
What are the key properties of sodium (3S,4S)-4-amino-3-hydroxyheptanoic acid?
sodium (3S,4S)-4-amino-3-hydroxyheptanoic acid has a molecular weight of 183.18 g/mol, XLogP of -3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S,4S)-4-amino-3-hydroxyheptanoic acid is sourced from PubChem (CID 175692011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).