tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate

C9H17NO3 — CID 174505401

IUPACtert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate
SMILESCC(C)(C)OC(=O)[C@](C)(C=O)CN
InChIInChI=1S/C9H17NO3/c1-8(2,3)13-7(12)9(4,5-10)6-11/h6H,5,10H2,1-4H3/t9-/m0/s1
InChIKeyUDMKOCSCMVEFDJ-VIFPVBQESA-N
MW187.24 g/mol
LogP0.49
Rot. Bonds3

About tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate

tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate (PubChem CID 174505401) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate
PubChem CID174505401
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate
SMILESCC(C)(C)OC(=O)[C@](C)(C=O)CN
InChIInChI=1S/C9H17NO3/c1-8(2,3)13-7(12)9(4,5-10)6-11/h6H,5,10H2,1-4H3/t9-/m0/s1
InChIKeyUDMKOCSCMVEFDJ-VIFPVBQESA-N
XLogP0.49
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-formyl-2-methyl-5-oxohexanoate
CID 132551540
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
(2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 54139395
tert-butyl 2-amino-2-formyl-4,4-dimethylhexanoate
CID 174373487
tert-butyl 2-(aminomethoxycarbonyloxy)-2-methylpropanoate
CID 155065541
1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate
CID 174723568
tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
tert-butyl (2S)-2,5-diamino-2-methylpentanoate
CID 54077962
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
ditert-butyl 2-amino-2-(1,2-diaminoethyl)propanedioate
CID 22991096
dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 142256779
ditert-butyl 2-amino-2-[[[2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropyl]disulfanyl]methyl]propanedioate
CID 165146605

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate?
The IUPAC name of tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate (CID 174505401) is tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate is CC(C)(C)OC(=O)[C@](C)(C=O)CN.
What is the InChIKey of tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate?
The InChIKey is UDMKOCSCMVEFDJ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17NO3/c1-8(2,3)13-7(12)9(4,5-10)6-11/h6H,5,10H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate?
tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate has a molecular weight of 187.24 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 174505401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).