(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid

C19H27NO5 — CID 68898546

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid
SMILESCC(=O)CCCc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C19H27NO5/c1-13(21)6-5-7-14-8-10-15(11-9-14)12-16(17(22)23)20-18(24)25-19(2,3)4/h8-11,16H,5-7,12H2,1-4H3,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyJQUJJSVRGWRDGN-INIZCTEOSA-N
MW349.43 g/mol
LogP3.12
Rot. Bonds8

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid (PubChem CID 68898546) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid
PubChem CID68898546
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid
SMILESCC(=O)CCCc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C19H27NO5/c1-13(21)6-5-7-14-8-10-15(11-9-14)12-16(17(22)23)20-18(24)25-19(2,3)4/h8-11,16H,5-7,12H2,1-4H3,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyJQUJJSVRGWRDGN-INIZCTEOSA-N
XLogP3.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid with MolForge

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Related Compounds

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
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(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
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-propylphenoxy)phenyl]propanoic acid
CID 143389901
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid (CID 68898546) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid is CC(=O)CCCc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid?
The InChIKey is JQUJJSVRGWRDGN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27NO5/c1-13(21)6-5-7-14-8-10-15(11-9-14)12-16(17(22)23)20-18(24)25-19(2,3)4/h8-11,16H,5-7,12H2,1-4H3,(H,20,24)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid has a molecular weight of 349.43 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-oxopentyl)phenyl]propanoic acid is sourced from PubChem (CID 68898546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).