(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid

C9H17NO4 — CID 11063514

IUPAC(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid
SMILESCC(C)OC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H17NO4/c1-5(2)7(8(11)12)10-9(13)14-6(3)4/h5-7H,1-4H3,(H,10,13)(H,11,12)/t7-/m0/s1
InChIKeyBOEQBJGCRDSQAI-ZETCQYMHSA-N
MW203.24 g/mol
LogP1.23
Rot. Bonds4

About (2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid

(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid (PubChem CID 11063514) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid
PubChem CID11063514
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid
SMILESCC(C)OC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H17NO4/c1-5(2)7(8(11)12)10-9(13)14-6(3)4/h5-7H,1-4H3,(H,10,13)(H,11,12)/t7-/m0/s1
InChIKeyBOEQBJGCRDSQAI-ZETCQYMHSA-N
XLogP1.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid (CID 11063514) is (2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid is CC(C)OC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid?
The InChIKey is BOEQBJGCRDSQAI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO4/c1-5(2)7(8(11)12)10-9(13)14-6(3)4/h5-7H,1-4H3,(H,10,13)(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid?
(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid has a molecular weight of 203.24 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid is sourced from PubChem (CID 11063514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).