tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate

C8H16N2O4 — CID 139899939

IUPACtert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)[C@](N)(CO)C(N)=O
InChIInChI=1S/C8H16N2O4/c1-7(2,3)14-6(13)8(10,4-11)5(9)12/h11H,4,10H2,1-3H3,(H2,9,12)/t8-/m0/s1
InChIKeyJVTJLHOSIMMUNY-QMMMGPOBSA-N
MW204.23 g/mol
LogP-1.50
Rot. Bonds3

About tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate

tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate (PubChem CID 139899939) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate
PubChem CID139899939
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Nametert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)[C@](N)(CO)C(N)=O
InChIInChI=1S/C8H16N2O4/c1-7(2,3)14-6(13)8(10,4-11)5(9)12/h11H,4,10H2,1-3H3,(H2,9,12)/t8-/m0/s1
InChIKeyJVTJLHOSIMMUNY-QMMMGPOBSA-N
XLogP-1.50
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate 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

(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate
CID 86644353
calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
CID 175275826
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
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
CID 141145438
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 151039788
(2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid
CID 69029304
tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
ditert-butyl 2-amino-2-(9-aminononyl)propanedioate
CID 91092434

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate?
The IUPAC name of tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate (CID 139899939) is tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate?
The canonical SMILES for tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate is CC(C)(C)OC(=O)[C@](N)(CO)C(N)=O.
What is the InChIKey of tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate?
The InChIKey is JVTJLHOSIMMUNY-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-7(2,3)14-6(13)8(10,4-11)5(9)12/h11H,4,10H2,1-3H3,(H2,9,12)/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate?
tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate has a molecular weight of 204.23 g/mol, XLogP of -1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate is sourced from PubChem (CID 139899939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).