(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid

C19H27NO6 — CID 14629462

IUPAC(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H27NO6/c1-18(2,3)25-16(23)20(17(24)26-19(4,5)6)14(15(21)22)12-13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3,(H,21,22)/t14-/m0/s1
InChIKeyHWYPROXVSFGROU-AWEZNQCLSA-N
MW365.43 g/mol
LogP3.85
Rot. Bonds4

About (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid (PubChem CID 14629462) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
PubChem CID14629462
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H27NO6/c1-18(2,3)25-16(23)20(17(24)26-19(4,5)6)14(15(21)22)12-13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3,(H,21,22)/t14-/m0/s1
InChIKeyHWYPROXVSFGROU-AWEZNQCLSA-N
XLogP3.85
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid (CID 14629462) is (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is HWYPROXVSFGROU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27NO6/c1-18(2,3)25-16(23)20(17(24)26-19(4,5)6)14(15(21)22)12-13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 14629462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).