methoxycarbonyl (3S)-4-amino-3-methylbutanoate

C7H13NO4 — CID 174679266

IUPACmethoxycarbonyl (3S)-4-amino-3-methylbutanoate
SMILESCOC(=O)OC(=O)C[C@H](C)CN
InChIInChI=1S/C7H13NO4/c1-5(4-8)3-6(9)12-7(10)11-2/h5H,3-4,8H2,1-2H3/t5-/m0/s1
InChIKeyUGLOFYPCRIVYIS-YFKPBYRVSA-N
MW175.18 g/mol
LogP0.28
Rot. Bonds3

About methoxycarbonyl (3S)-4-amino-3-methylbutanoate

methoxycarbonyl (3S)-4-amino-3-methylbutanoate (PubChem CID 174679266) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is methoxycarbonyl (3S)-4-amino-3-methylbutanoate.

Molecular Properties

Compound Namemethoxycarbonyl (3S)-4-amino-3-methylbutanoate
PubChem CID174679266
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Namemethoxycarbonyl (3S)-4-amino-3-methylbutanoate
SMILESCOC(=O)OC(=O)C[C@H](C)CN
InChIInChI=1S/C7H13NO4/c1-5(4-8)3-6(9)12-7(10)11-2/h5H,3-4,8H2,1-2H3/t5-/m0/s1
InChIKeyUGLOFYPCRIVYIS-YFKPBYRVSA-N
XLogP0.28
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methoxy-2-methylpent-4-en-1-amine
CID 163577748
methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate
CID 81087612
5-amino-1-methoxy-4-methylpentan-2-one
CID 116596528
(3R)-4-amino-3-methylbutanoic acid;hydrochloride
CID 87721123
4-amino-3-methylbutanoic acid;2-methylpropane
CID 143811203
methyl 5-iodo-3-methylpentanoate
CID 19767765
methyl (6S)-7-amino-6-methylheptanoate
CID 163456420
methyl 3-(aminomethyl)-4-methylpentanoate
CID 66096191
methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate
CID 81076154
3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate
CID 175237310
4-amino-N-tert-butyl-3-methylbutanamide
CID 81071972
methyl 4-oxo-3-propanoylhexanoate
CID 50987809

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl (3S)-4-amino-3-methylbutanoate?
The IUPAC name of methoxycarbonyl (3S)-4-amino-3-methylbutanoate (CID 174679266) is methoxycarbonyl (3S)-4-amino-3-methylbutanoate.
What is the SMILES notation for methoxycarbonyl (3S)-4-amino-3-methylbutanoate?
The canonical SMILES for methoxycarbonyl (3S)-4-amino-3-methylbutanoate is COC(=O)OC(=O)C[C@H](C)CN.
What is the InChIKey of methoxycarbonyl (3S)-4-amino-3-methylbutanoate?
The InChIKey is UGLOFYPCRIVYIS-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13NO4/c1-5(4-8)3-6(9)12-7(10)11-2/h5H,3-4,8H2,1-2H3/t5-/m0/s1.
What are the key properties of methoxycarbonyl (3S)-4-amino-3-methylbutanoate?
methoxycarbonyl (3S)-4-amino-3-methylbutanoate has a molecular weight of 175.18 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl (3S)-4-amino-3-methylbutanoate is sourced from PubChem (CID 174679266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).