(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine

C7H17N3O4 — CID 88797695

IUPAC(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine
SMILESCC(C)(CO)[C@@H](O)C(=O)O.[H]N=C(N)N
InChIInChI=1S/C6H12O4.CH5N3/c1-6(2,3-7)4(8)5(9)10;2-1(3)4/h4,7-8H,3H2,1-2H3,(H,9,10);(H5,2,3,4)/t4-;/m0./s1
InChIKeyPCIDHEHSKLXGNB-WCCKRBBISA-N
MW207.23 g/mol
LogP-1.71
Rot. Bonds3

About (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine

(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine (PubChem CID 88797695) has the molecular formula C7H17N3O4 and a molecular weight of 207.23 g/mol. Its IUPAC name is (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine.

Molecular Properties

Compound Name(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine
PubChem CID88797695
Molecular FormulaC7H17N3O4
Molecular Weight207.23 g/mol
Exact Mass207.12
IUPAC Name(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine
SMILESCC(C)(CO)[C@@H](O)C(=O)O.[H]N=C(N)N
InChIInChI=1S/C6H12O4.CH5N3/c1-6(2,3-7)4(8)5(9)10;2-1(3)4/h4,7-8H,3H2,1-2H3,(H,9,10);(H5,2,3,4)/t4-;/m0./s1
InChIKeyPCIDHEHSKLXGNB-WCCKRBBISA-N
XLogP-1.71
TPSA153.65 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500207.23
LogP ≤ 5-1.71
H-Bond Donors ≤ 56
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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Related Compounds

CID 131881947
CID 131881947
2-amino-4-hydroxy-3,3-dimethylbutanoic acid;2-hydroxypropanoic acid
CID 174434996
2,4-dihydroxy-3,3-dimethylbutanoate
CID 3283973
(2R)-2,4-dihydroxy-3,3-dimethylbutanehydrazide
CID 818715
(2S)-2,4-dihydroxy-3,3-dimethylbutanehydrazide
CID 818714
4-hydroxy-2,3,3-trimethylbutanamide
CID 55284516
lithium 2,4-dihydroxy-3,3-dimethylbutanoate
CID 23668631
(2S)-N-(3-amino-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 59125211
4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]-2-hydroxybutanoic acid
CID 16107
(1-carbamoyloxy-3-hydroxy-2,2-dimethylpropyl) carbamate
CID 161039387
(2R)-2-hydroxy-3,3-dimethyl-4-sulfanyloxybutanoic acid
CID 90202145
2-ethyl-4-hydroxy-3,3-dimethylbutanamide
CID 89123661

Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine?
The IUPAC name of (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine (CID 88797695) is (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine.
What is the SMILES notation for (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine?
The canonical SMILES for (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine is CC(C)(CO)[C@@H](O)C(=O)O.[H]N=C(N)N.
What is the InChIKey of (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine?
The InChIKey is PCIDHEHSKLXGNB-WCCKRBBISA-N. The full InChI is InChI=1S/C6H12O4.CH5N3/c1-6(2,3-7)4(8)5(9)10;2-1(3)4/h4,7-8H,3H2,1-2H3,(H,9,10);(H5,2,3,4)/t4-;/m0./s1.
What are the key properties of (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine?
(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine has a molecular weight of 207.23 g/mol, XLogP of -1.71, 3 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine is sourced from PubChem (CID 88797695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).