(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

C10H19NO4 — CID 129384174

IUPAC(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESC[C@@H](CC(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO4/c1-7(6-8(12)13)11(5)9(14)15-10(2,3)4/h7H,6H2,1-5H3,(H,12,13)/t7-/m0/s1
InChIKeyXQHMMBUTUOAXHP-ZETCQYMHSA-N
MW217.26 g/mol
LogP1.72
Rot. Bonds3

About (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 129384174) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
PubChem CID129384174
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESC[C@@H](CC(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO4/c1-7(6-8(12)13)11(5)9(14)15-10(2,3)4/h7H,6H2,1-5H3,(H,12,13)/t7-/m0/s1
InChIKeyXQHMMBUTUOAXHP-ZETCQYMHSA-N
XLogP1.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The IUPAC name of (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 129384174) is (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is C[C@@H](CC(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The InChIKey is XQHMMBUTUOAXHP-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19NO4/c1-7(6-8(12)13)11(5)9(14)15-10(2,3)4/h7H,6H2,1-5H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 217.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 129384174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).