(2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C9H14N2O4 — CID 71431195

IUPAC(2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H14N2O4/c1-6(7(12)13)11(5-10)8(14)15-9(2,3)4/h6H,1-4H3,(H,12,13)/t6-/m0/s1
InChIKeyIFWSSVDAJFTQEF-LURJTMIESA-N
MW214.22 g/mol
LogP1.18
Rot. Bonds2

About (2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 71431195) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is (2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID71431195
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name(2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H14N2O4/c1-6(7(12)13)11(5-10)8(14)15-9(2,3)4/h6H,1-4H3,(H,12,13)/t6-/m0/s1
InChIKeyIFWSSVDAJFTQEF-LURJTMIESA-N
XLogP1.18
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

Glycine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-
CID 83692
2-(((Tert-butoxy)carbonyl)(methyl)amino)propanoic acid
CID 4436857
(2S)-2-(((tert-butoxy)carbonyl)(methyl)amino)propanoic acid
CID 7009590
2-{[(Tert-butoxy)carbonyl](methyl)amino}-2-methylpropanoic acid
CID 2734752
(2S)-2-(((1,1-Dimethylethoxy)carbonyl)methylamino)butanoic acid
CID 15689337
N-tert-Butyloxycarbonyl-dl-azidoalanine
CID 3036707
2-{[(Tert-butoxy)carbonyl](propan-2-yl)amino}acetic acid
CID 10465935
2-{[(Tert-butoxy)carbonyl](ethyl)amino}propanoic acid
CID 20271889
2-(((Tert-butoxy)carbonyl)(cyclopropyl)amino)propanoic acid
CID 22928380
(2R)-2-(((tert-butoxy)carbonyl)(methyl)amino)butanoic acid
CID 58615437
2-{[(Tert-butoxy)carbonyl](propyl)amino}propanoic acid
CID 64145887
t-Butyloxycarbonyl (boc)-alanine
CID 11231566

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 71431195) is (2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is C[C@@H](C(=O)O)N(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is IFWSSVDAJFTQEF-LURJTMIESA-N. The full InChI is InChI=1S/C9H14N2O4/c1-6(7(12)13)11(5-10)8(14)15-9(2,3)4/h6H,1-4H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 214.22 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyano-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 71431195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).