(2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

C17H25NO4 — CID 25417717

IUPAC(2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C[C@@H](CN(C)C(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C17H25NO4/c1-12-7-6-8-13(9-12)10-14(15(19)20)11-18(5)16(21)22-17(2,3)4/h6-9,14H,10-11H2,1-5H3,(H,19,20)/t14-/m0/s1
InChIKeyYFZYDUPKZBDVHX-AWEZNQCLSA-N
MW307.39 g/mol
LogP3.11
Rot. Bonds5

About (2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

(2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 25417717) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID25417717
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C[C@@H](CN(C)C(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C17H25NO4/c1-12-7-6-8-13(9-12)10-14(15(19)20)11-18(5)16(21)22-17(2,3)4/h6-9,14H,10-11H2,1-5H3,(H,19,20)/t14-/m0/s1
InChIKeyYFZYDUPKZBDVHX-AWEZNQCLSA-N
XLogP3.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 25417710
2-[(4-chlorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 118142927
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590729
2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 105495939
2-[(3-methylphenyl)methyl]pentanedioic acid
CID 112511845
2-(dimethylamino)-3-(3-methylphenyl)propanoic acid
CID 59981449
5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid
CID 65180769
tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155381078
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
CID 121230643
2-[(3-methylphenyl)methyl]-3-(5-methyl-3-pyridinyl)propanoic acid
CID 102877599

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 25417717) is (2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C[C@@H](CN(C)C(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is YFZYDUPKZBDVHX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12-7-6-8-13(9-12)10-14(15(19)20)11-18(5)16(21)22-17(2,3)4/h6-9,14H,10-11H2,1-5H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
(2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 307.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 25417717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).