(2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C13H25NO4 — CID 90464738

IUPAC(2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-8(2)9(3)14(10(4)11(15)16)12(17)18-13(5,6)7/h8-10H,1-7H3,(H,15,16)/t9-,10-/m0/s1
InChIKeyIAWJMGCXNRSONN-UWVGGRQHSA-N
MW259.35 g/mol
LogP2.74
Rot. Bonds4

About (2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 90464738) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID90464738
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C13H25NO4/c1-8(2)9(3)14(10(4)11(15)16)12(17)18-13(5,6)7/h8-10H,1-7H3,(H,15,16)/t9-,10-/m0/s1
InChIKeyIAWJMGCXNRSONN-UWVGGRQHSA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 70831421
(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-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
(2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 151402954
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid
CID 46737277
(3R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 166707254
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 146192524
(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 10495701
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
2-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxopentyl)amino]propanoic acid
CID 22008880
N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 67708321

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 90464738) is (2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC(C)[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is IAWJMGCXNRSONN-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H25NO4/c1-8(2)9(3)14(10(4)11(15)16)12(17)18-13(5,6)7/h8-10H,1-7H3,(H,15,16)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 259.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 90464738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).