3,6-diamino-5-hydroxyheptanoic acid

C7H16N2O3 — CID 22042009

IUPAC3,6-diamino-5-hydroxyheptanoic acid
SMILESCC(N)C(O)CC(N)CC(=O)O
InChIInChI=1S/C7H16N2O3/c1-4(8)6(10)2-5(9)3-7(11)12/h4-6,10H,2-3,8-9H2,1H3,(H,11,12)
InChIKeyNSVYSGGHAIKMOR-UHFFFAOYSA-N
MW176.22 g/mol
LogP-1.11
Rot. Bonds5

About 3,6-diamino-5-hydroxyheptanoic acid

3,6-diamino-5-hydroxyheptanoic acid (PubChem CID 22042009) has the molecular formula C7H16N2O3 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3,6-diamino-5-hydroxyheptanoic acid.

Molecular Properties

Compound Name3,6-diamino-5-hydroxyheptanoic acid
PubChem CID22042009
Molecular FormulaC7H16N2O3
Molecular Weight176.22 g/mol
Exact Mass176.12
IUPAC Name3,6-diamino-5-hydroxyheptanoic acid
SMILESCC(N)C(O)CC(N)CC(=O)O
InChIInChI=1S/C7H16N2O3/c1-4(8)6(10)2-5(9)3-7(11)12/h4-6,10H,2-3,8-9H2,1H3,(H,11,12)
InChIKeyNSVYSGGHAIKMOR-UHFFFAOYSA-N
XLogP-1.11
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
CID 157049939
(3S,5R)-3-amino-5-methyloctanoic acid;hydrochloride
CID 11701275
(2S,4S,5S)-5-aminohexane-2,4-diol
CID 88882738
3-amino-5-methylnonanoic acid;hydrochloride
CID 75078744
azane;3,4-diaminopentanoic acid
CID 173404371
(3S)-3-aminobutanoic acid;hydrochloride
CID 2761505
acetic acid;3,4-diaminobutanoic acid
CID 173099381
2-aminobutanedioic acid;bis(2-aminopropanoic acid)
CID 154929079
(3S,5R)-3-amino-7-cyclopropyl-5-methylheptanoic acid
CID 68857466
3-amino-4-[methyl(propan-2-yl)amino]butanoic acid
CID 115241535
sodium;3,4-diaminopentanoic acid;hydride;iron
CID 173404535
(3S,5R)-3-amino-8,8,9,9,9-pentadeuterio-5-methylnonanoic acid;hydrochloride
CID 57408903

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-hydroxyheptanoic acid?
The IUPAC name of 3,6-diamino-5-hydroxyheptanoic acid (CID 22042009) is 3,6-diamino-5-hydroxyheptanoic acid.
What is the SMILES notation for 3,6-diamino-5-hydroxyheptanoic acid?
The canonical SMILES for 3,6-diamino-5-hydroxyheptanoic acid is CC(N)C(O)CC(N)CC(=O)O.
What is the InChIKey of 3,6-diamino-5-hydroxyheptanoic acid?
The InChIKey is NSVYSGGHAIKMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3/c1-4(8)6(10)2-5(9)3-7(11)12/h4-6,10H,2-3,8-9H2,1H3,(H,11,12).
What are the key properties of 3,6-diamino-5-hydroxyheptanoic acid?
3,6-diamino-5-hydroxyheptanoic acid has a molecular weight of 176.22 g/mol, XLogP of -1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-5-hydroxyheptanoic acid is sourced from PubChem (CID 22042009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).