(2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C9H18N2O4 — CID 34175460

IUPAC(2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[NH2+]C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C9H18N2O4/c1-9(2,3)15-8(14)11-6(5-10-4)7(12)13/h6,10H,5H2,1-4H3,(H,11,14)(H,12,13)/t6-/m0/s1
InChIKeyMPDRVOVGOYLKQX-LURJTMIESA-N
MW218.25 g/mol
LogP-2.18
Rot. Bonds4

About (2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 34175460) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID34175460
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[NH2+]C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C9H18N2O4/c1-9(2,3)15-8(14)11-6(5-10-4)7(12)13/h6,10H,5H2,1-4H3,(H,11,14)(H,12,13)/t6-/m0/s1
InChIKeyMPDRVOVGOYLKQX-LURJTMIESA-N
XLogP-2.18
TPSA95.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-2.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 22352296
(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015749
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102136496
(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7019872
(2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7020831
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86306195
(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium
CID 75412573
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate
CID 7168105
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 7009122
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22996657
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 34175460) is (2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[NH2+]C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-].
What is the InChIKey of (2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MPDRVOVGOYLKQX-LURJTMIESA-N. The full InChI is InChI=1S/C9H18N2O4/c1-9(2,3)15-8(14)11-6(5-10-4)7(12)13/h6,10H,5H2,1-4H3,(H,11,14)(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 218.25 g/mol, XLogP of -2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 34175460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).