(2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid

C9H19NO4 — CID 122494316

IUPAC(2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NOCCCO)C(=O)O
InChIInChI=1S/C9H19NO4/c1-9(2,3)7(8(12)13)10-14-6-4-5-11/h7,10-11H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1
InChIKeyBXURYYMWFYKKAP-SSDOTTSWSA-N
MW205.25 g/mol
LogP0.39
Rot. Bonds6

About (2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid

(2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid (PubChem CID 122494316) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is (2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid
PubChem CID122494316
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name(2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NOCCCO)C(=O)O
InChIInChI=1S/C9H19NO4/c1-9(2,3)7(8(12)13)10-14-6-4-5-11/h7,10-11H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1
InChIKeyBXURYYMWFYKKAP-SSDOTTSWSA-N
XLogP0.39
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid
CID 89349325
(2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 90058117
3-hydroxy-2-(pentoxyamino)propanoic acid
CID 154790126
5-hydroxy-2-[(2-methylpropan-2-yl)oxyamino]pentanoic acid
CID 19708159
3,3-dimethyl-2-(methylamino)butanoic acid;ethane
CID 143824756
2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 10330133
2-(3-hydroxypropoxy)-4-methoxy-4-methylpentanoic acid
CID 106676696
(2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 104864085
3-(methylaminooxy)propan-1-ol
CID 117126701
(2R)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoic acid
CID 103926507
[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 141293209
3,3-dimethyl-2-(propylamino)butanoic acid
CID 61326415

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid (CID 122494316) is (2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NOCCCO)C(=O)O.
What is the InChIKey of (2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid?
The InChIKey is BXURYYMWFYKKAP-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H19NO4/c1-9(2,3)7(8(12)13)10-14-6-4-5-11/h7,10-11H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1.
What are the key properties of (2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid?
(2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid has a molecular weight of 205.25 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 122494316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).