(2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C13H23NO4 — CID 70831421

IUPAC(2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)[C@@H]1CC1(C)C
InChIInChI=1S/C13H23NO4/c1-8(10(15)16)14(9-7-13(9,5)6)11(17)18-12(2,3)4/h8-9H,7H2,1-6H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyNRZLZJGAMLMVGP-DTWKUNHWSA-N
MW257.33 g/mol
LogP2.50
Rot. Bonds3

About (2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 70831421) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID70831421
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)[C@@H]1CC1(C)C
InChIInChI=1S/C13H23NO4/c1-8(10(15)16)14(9-7-13(9,5)6)11(17)18-12(2,3)4/h8-9H,7H2,1-6H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyNRZLZJGAMLMVGP-DTWKUNHWSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 90464738
N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 67708321
(2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 151402954
2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-3-methylbutanoic acid
CID 116502100
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
CID 11218414
tert-butyl N-hydroxy-N-(3-oxopentan-2-yl)carbamate
CID 87963797
2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoic acid
CID 174593335
tert-butyl N-cyclopropyl-N-(3-oxohexan-2-yl)carbamate
CID 165464943
(2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 161176078
(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid
CID 22806266
2-[cyclopenten-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 57367842
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid
CID 46737277

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 70831421) is (2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)[C@@H]1CC1(C)C.
What is the InChIKey of (2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is NRZLZJGAMLMVGP-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H23NO4/c1-8(10(15)16)14(9-7-13(9,5)6)11(17)18-12(2,3)4/h8-9H,7H2,1-6H3,(H,15,16)/t8-,9+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 257.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 70831421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).