[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate

C7H14N2O3 — CID 174658877

IUPAC[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate
SMILESCCC(=O)OC[C@](C)(N)C(N)=O
InChIInChI=1S/C7H14N2O3/c1-3-5(10)12-4-7(2,9)6(8)11/h3-4,9H2,1-2H3,(H2,8,11)/t7-/m0/s1
InChIKeyDTXKITMQMVPEIR-ZETCQYMHSA-N
MW174.20 g/mol
LogP-0.86
Rot. Bonds4

About [(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate

[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate (PubChem CID 174658877) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is [(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate.

Molecular Properties

Compound Name[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate
PubChem CID174658877
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Name[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate
SMILESCCC(=O)OC[C@](C)(N)C(N)=O
InChIInChI=1S/C7H14N2O3/c1-3-5(10)12-4-7(2,9)6(8)11/h3-4,9H2,1-2H3,(H2,8,11)/t7-/m0/s1
InChIKeyDTXKITMQMVPEIR-ZETCQYMHSA-N
XLogP-0.86
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2,3-diamino-2-methyl-3-oxopropyl] butanoate
CID 174658783
2,2,2-triaminoethyl propanoate
CID 163440168
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745
(3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate
CID 174818490
2-(15N)azanyl-2-methylbutanamide
CID 10844374
(3-acetyloxy-2,2-dimethylpropyl) propanoate
CID 20633683
[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate
CID 87346259
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
2-amino-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propanamide
CID 112589177
tert-butyl 3,4-diamino-3-methyl-4-oxobutanoate
CID 56999618
[2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate
CID 171629102

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate?
The IUPAC name of [(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate (CID 174658877) is [(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate.
What is the SMILES notation for [(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate?
The canonical SMILES for [(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate is CCC(=O)OC[C@](C)(N)C(N)=O.
What is the InChIKey of [(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate?
The InChIKey is DTXKITMQMVPEIR-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H14N2O3/c1-3-5(10)12-4-7(2,9)6(8)11/h3-4,9H2,1-2H3,(H2,8,11)/t7-/m0/s1.
What are the key properties of [(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate?
[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate has a molecular weight of 174.20 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate is sourced from PubChem (CID 174658877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).