(2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C17H25NO4 — CID 16737554

IUPAC(2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCc1cccc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H25NO4/c1-6-12-9-7-8-11(2)13(12)10-14(15(19)20)18-16(21)22-17(3,4)5/h7-9,14H,6,10H2,1-5H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyXVWNQXVZSFUZMY-AWEZNQCLSA-N
MW307.39 g/mol
LogP3.08
Rot. Bonds5

About (2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 16737554) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID16737554
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCc1cccc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H25NO4/c1-6-12-9-7-8-11(2)13(12)10-14(15(19)20)18-16(21)22-17(3,4)5/h7-9,14H,6,10H2,1-5H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyXVWNQXVZSFUZMY-AWEZNQCLSA-N
XLogP3.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
3-(2-methylnaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880788
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073
3-(7-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737435
3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429
(2R)-3-[2-(dimethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155920846
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
(2S)-3-(3-borono-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 171444373
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 16737554) is (2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCc1cccc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is XVWNQXVZSFUZMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO4/c1-6-12-9-7-8-11(2)13(12)10-14(15(19)20)18-16(21)22-17(3,4)5/h7-9,14H,6,10H2,1-5H3,(H,18,21)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 307.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 16737554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).