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

C8H15NO4 — CID 89349325

IUPAC(2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NCOC=O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-8(2,3)6(7(11)12)9-4-13-5-10/h5-6,9H,4H2,1-3H3,(H,11,12)/t6-/m1/s1
InChIKeyBFMLQJDKBPZMGM-ZCFIWIBFSA-N
MW189.21 g/mol
LogP0.21
Rot. Bonds5

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

(2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid (PubChem CID 89349325) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid
PubChem CID89349325
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NCOC=O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-8(2,3)6(7(11)12)9-4-13-5-10/h5-6,9H,4H2,1-3H3,(H,11,12)/t6-/m1/s1
InChIKeyBFMLQJDKBPZMGM-ZCFIWIBFSA-N
XLogP0.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-2-(prop-1-en-2-yloxymethylamino)butanoic acid
CID 89054484
3,3-dimethyl-2-(propylamino)butanoic acid
CID 61326415
(2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid
CID 58005101
(2S)-2-(3-hydroxypropoxyamino)-3,3-dimethylbutanoic acid
CID 122494316
3,3-dimethyl-2-(methylamino)butanoic acid;ethane
CID 143824756
2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 10330133
(2R)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoic acid
CID 103926507
(2R)-3,3-dimethyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 103927229
hydrazine;(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 86656444
2-(ethylsulfonylamino)-3,3-dimethylbutanoic acid
CID 43468064
carbanide;(2S)-2-(carboxyamino)-3,3-dimethylbutanoic acid;cerium(3+)
CID 166560279
(2R)-2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid (CID 89349325) is (2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NCOC=O)C(=O)O.
What is the InChIKey of (2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid?
The InChIKey is BFMLQJDKBPZMGM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H15NO4/c1-8(2,3)6(7(11)12)9-4-13-5-10/h5-6,9H,4H2,1-3H3,(H,11,12)/t6-/m1/s1.
What are the key properties of (2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid has a molecular weight of 189.21 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 89349325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).