(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

C15H21NO4 — CID 2762287

IUPAC(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-14(2,3)20-13(19)16-15(4,12(17)18)10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,19)(H,17,18)/t15-/m0/s1
InChIKeyFAXPKABRZLISKX-HNNXBMFYSA-N
MW279.34 g/mol
LogP2.60
Rot. Bonds4

About (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 2762287) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID2762287
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-14(2,3)20-13(19)16-15(4,12(17)18)10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,19)(H,17,18)/t15-/m0/s1
InChIKeyFAXPKABRZLISKX-HNNXBMFYSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 2762287) is (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is FAXPKABRZLISKX-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-14(2,3)20-13(19)16-15(4,12(17)18)10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,19)(H,17,18)/t15-/m0/s1.
What are the key properties of (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 2762287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).