methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

C9H19ClN2O4 — CID 18334328

IUPACmethyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C9H18N2O4.ClH/c1-9(2,3)15-8(13)11-5-6(10)7(12)14-4;/h6H,5,10H2,1-4H3,(H,11,13);1H/t6-;/m0./s1
InChIKeyGDJLJNFNXINTHS-RGMNGODLSA-N
MW254.71 g/mol
LogP0.43
Rot. Bonds3

About methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (PubChem CID 18334328) has the molecular formula C9H19ClN2O4 and a molecular weight of 254.71 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
PubChem CID18334328
Molecular FormulaC9H19ClN2O4
Molecular Weight254.71 g/mol
Exact Mass254.10
IUPAC Namemethyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C9H18N2O4.ClH/c1-9(2,3)15-8(13)11-5-6(10)7(12)14-4;/h6H,5,10H2,1-4H3,(H,11,13);1H/t6-;/m0./s1
InChIKeyGDJLJNFNXINTHS-RGMNGODLSA-N
XLogP0.43
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Amino-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
CID 3297195
((S)-2-tert-Butoxycarbonylamino-3-oxo-propyl)-carbamic acid methyl ester
CID 44326942
(S)-Methyl 2-amino-3-(tert-butoxycarbonylamino)-3-methylbutanoate
CID 45382265
1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate
CID 2756819
1-tert-butyl 3-methyl (3S)-piperazine-1,3-dicarboxylate
CID 1501855
1-(1,1-Dimethylethyl) 2-methyl 1,2-piperazinedicarboxylate
CID 2756818
2-Amino-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
CID 3664841
1-tert-Butyl 3-methyl (3R)-piperazine-1,3-dicarboxylate
CID 6558432
1-tert-Butyl 2-methyl (2R)-piperazine-1,2-dicarboxylate
CID 7009916
(S)-1-N-Boc-piperazine-2-carboxylic acid methyl ester
CID 7016513
H-D-Dap(Boc)-Ome
CID 7018226
3-Amino-N-(tert-butoxycarbonyl)-D-alanine
CID 7020984

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (CID 18334328) is methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is COC(=O)[C@@H](N)CNC(=O)OC(C)(C)C.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The InChIKey is GDJLJNFNXINTHS-RGMNGODLSA-N. The full InChI is InChI=1S/C9H18N2O4.ClH/c1-9(2,3)15-8(13)11-5-6(10)7(12)14-4;/h6H,5,10H2,1-4H3,(H,11,13);1H/t6-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride has a molecular weight of 254.71 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is sourced from PubChem (CID 18334328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).