(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H27NO5 — CID 71108914

IUPAC(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCCOc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C18H27NO5/c1-5-6-10-23-14-9-7-8-13(11-14)12-15(16(20)21)19-17(22)24-18(2,3)4/h7-9,11,15H,5-6,10,12H2,1-4H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyNBOVNEARJUPJSY-HNNXBMFYSA-N
MW337.42 g/mol
LogP3.39
Rot. Bonds8

About (2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 71108914) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID71108914
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCCCOc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C18H27NO5/c1-5-6-10-23-14-9-7-8-13(11-14)12-15(16(20)21)19-17(22)24-18(2,3)4/h7-9,11,15H,5-6,10,12H2,1-4H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyNBOVNEARJUPJSY-HNNXBMFYSA-N
XLogP3.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54846456
3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174209255
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54846455
3-[3-(cyclopropylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881542
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]phenyl]propanoic acid
CID 118250076
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 154815446
2-acetamido-3-(3-hexoxyphenyl)propanoic acid
CID 54846799
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(thiophen-2-ylmethoxy)phenyl]propanoic acid
CID 170881667
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
(2S)-3-[3-(4-methoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815453

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 71108914) is (2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCCCOc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is NBOVNEARJUPJSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-5-6-10-23-14-9-7-8-13(11-14)12-15(16(20)21)19-17(22)24-18(2,3)4/h7-9,11,15H,5-6,10,12H2,1-4H3,(H,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 71108914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).