(2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C19H25NO5 — CID 141178401

IUPAC(2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)O
InChIInChI=1S/C19H25NO5/c1-19(2,3)25-18(23)20-16(17(21)22)12-13-4-6-14(7-5-13)15-8-10-24-11-9-15/h4-8,16H,9-12H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyDFSHMCLDGOGRGU-INIZCTEOSA-N
MW347.41 g/mol
LogP3.01
Rot. Bonds5

About (2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 141178401) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID141178401
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)O
InChIInChI=1S/C19H25NO5/c1-19(2,3)25-18(23)20-16(17(21)22)12-13-4-6-14(7-5-13)15-8-10-24-11-9-15/h4-8,16H,9-12H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyDFSHMCLDGOGRGU-INIZCTEOSA-N
XLogP3.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167742435
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]propanoate
CID 160795093
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-3-(4-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172894241
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 141178401) is (2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is DFSHMCLDGOGRGU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25NO5/c1-19(2,3)25-18(23)20-16(17(21)22)12-13-4-6-14(7-5-13)15-8-10-24-11-9-15/h4-8,16H,9-12H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 347.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 141178401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).